2-ETHOXYETHYL 3-((6-CHLOROPYRIDIN-3-YL)METHYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE

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Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key RFIDUZNFLGQMLL-WYMLVPIESA-N
Smiles CCOCCOC(=O)\C(=C(/NCc1ccc(Cl)nc1)\SC)\C#N
InChI
InChI=1S/C15H18ClN3O3S/c1-3-21-6-7-22-15(20)12(8-17)14(23-2)19-10-11-4-5-13(16)18-9-11/h4-5,9,19H,3,6-7,10H2,1-2H3/b14-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18ClN3O3S
Molecular Weight 355.84
AlogP 2.23
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 109.54
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 150 kg/ha during postemergence treatment protocol Amaranthus retroflexus 73.3 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 75 kg/ha during postemergence treatment protocol Amaranthus retroflexus 48.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 375 kg/ha during postemergence treatment protocol Amaranthus retroflexus 92.3 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 75 kg/ha during postemergence treatment protocol Brassica napus 55.7 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 750 kg/ha during postemergence treatment protocol Amaranthus retroflexus 100.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 150 kg/ha during postemergence treatment protocol Brassica napus 73.8 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 375 kg/ha during postemergence treatment protocol Brassica napus 100.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 750 kg/ha during postemergence treatment protocol Brassica napus 100.0 %
Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach)isolated chloroplasts assessed as inhibition of Hill reaction Spinacia oleracea 0.167 ppm Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach)isolated chloroplasts assessed as inhibition of Hill reaction Spinacia oleracea 165.96 nM
Herbicidal activity against hairy Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Digitaria sanguinalis 18.6 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Medicago sativa 1.5 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Brassica napus 68.9 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Amaranthus retroflexus 13.7 %
Herbicidal activity against hairy Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol Digitaria sanguinalis 89.9 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol Medicago sativa 41.3 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol Amaranthus retroflexus 100.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol Brassica napus 100.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of weed growth at 75 g/ha using postemergence treatment protocol Amaranthus retroflexus 0.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of weed growth at 150 g/ha using postemergence treatment protocol Amaranthus retroflexus 0.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of weed growth at 375 g/ha using postemergence treatment protocol Amaranthus retroflexus 18.7 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of weed growth at 750 g/ha using postemergence treatment protocol Amaranthus retroflexus 87.9 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of weed growth at 75 g/ha using postemergence treatment protocol Brassica napus 80.9 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of weed growth at 150 g/ha using postemergence treatment protocol Brassica napus 100.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of weed growth at 375 g/ha using postemergence treatment protocol Brassica napus 100.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of weed growth at 750 g/ha using postemergence treatment protocol Brassica napus 100.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of weed growth at 1.5 kg/ha using preemergence treatment protocol Brassica napus 47.6 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of weed growth at 1.5 kg/ha using pre-emergence treatment protocol Digitaria sanguinalis 18.8 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of weed growth at 1.5 kg/ha using preemergence treatment protocol Echinochloa crus-galli 3.6 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of weed growth at 1.5 kg/ha using preemergence treatment protocol Amaranthus retroflexus 32.4 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of weed growth at 1.5 kg/ha using postemergence treatment protocol Brassica napus 100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of weed growth at 1.5 kg/ha using postemergence treatment protocol Echinochloa crus-galli 55.3 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of weed growth at 1.5 kg/ha using post-emergence treatment protocol Digitaria sanguinalis 54.1 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of weed growth at 1.5 kg/ha using postemergence treatment protocol Amaranthus retroflexus 100.0 %
Post-emergence herbicidal activity against Brassica napus (oilseed rape) after 10 days Brassica napus 133.77 g/ha Post-emergence herbicidal activity against Brassica napus (oilseed rape) after 10 days Brassica napus 8.84 g/ha
Post-emergence herbicidal activity against Brassica napus (oilseed rape) at 375 g/ha after 10 days Brassica napus 100.0 %
Post-emergence herbicidal activity against Brassica napus (oilseed rape) at 750 g/ha after 10 days Brassica napus 100.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus at 375 g/ha after 10 days Amaranthus retroflexus 100.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus at 750 g/ha after 10 days Amaranthus retroflexus 100.0 %
Pre-emergence herbicidal activity against Amaranthus retroflexus at 1500 g/ha after 10 days Amaranthus retroflexus 35.1 %
Pre-emergence herbicidal activity against Medicago sativa (alfalfa) at 1500 g/ha after 10 days Medicago sativa 0.0 %
Pre-emergence herbicidal activity against Brassica napus (oilseed rape) at 1500 g/ha after 10 days Brassica napus 90.7 %
Post-emergence herbicidal activity against Amaranthus retroflexus at 1500 g/ha after 10 days Amaranthus retroflexus 100.0 %
Post-emergence herbicidal activity against Brassica napus (oilseed rape) at 1500 g/ha after 10 days Brassica napus 100.0 %
Post-emergence herbicidal activity against Medicago sativa (alfalfa) at 1500 g/ha after 10 days Medicago sativa 85.0 %
Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplast assessed as inhibition of hill reaction at 1 ug/ml relative to control Spinacia oleracea 75.8 %

Cross References

Resources Reference
ChEMBL CHEMBL452197
PubChem 44573965
ZINC ZINC40845324
CONTENTS