(Z)-(TETRAHYDROFURAN-2-YL)METHYL 3-((6-CHLOROPYRIDIN-3-YL)METHYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE

/static/temp/default.svg Search structure
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 AGVSEXVXEIXTCE-SQFISAMPSA-N
Smiles CS\C(=C(\C#N)/C(=O)OCC1CCCO1)\NCc2ccc(Cl)nc2
InChI
InChI=1S/C16H18ClN3O3S/c1-24-15(20-9-11-4-5-14(17)19-8-11)13(7-18)16(21)23-10-12-3-2-6-22-12/h4-5,8,12,20H,2-3,6,9-10H2,1H3/b15-13-

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18ClN3O3S
Molecular Weight 367.85
AlogP 2.37
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 109.54
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
Phytotoxicity against Zea mays (maize) at 750 g/ha Zea mays None
Post-emergence herbicidal activity against Brassica napus (oilseed rape) at 75 g/ha applied through spraying after first true leaf expanded Brassica napus 94.7 %
Post-emergence herbicidal activity against Brassica napus (oilseed rape) at 300 g/ha applied through spraying after first true leaf expanded Brassica napus 97.3 %
Post-emergence herbicidal activity against Brassica napus (oilseed rape) at 1500 g/ha applied through spraying after first true leaf expanded Brassica napus 100.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus at 75 g/ha applied through spraying after first true leaf expanded Amaranthus retroflexus 79.1 %
Post-emergence herbicidal activity against Amaranthus retroflexus at 300 g/ha applied through spraying after first true leaf expanded Amaranthus retroflexus 88.4 %
Post-emergence herbicidal activity against Amaranthus retroflexus at 1500 g/ha applied through spraying after first true leaf expanded Amaranthus retroflexus 98.8 %
Post-emergence herbicidal activity against Medicago sativa (alfalfa) at 75 g/ha applied through spraying after first true leaf expanded Medicago sativa 41.9 %
Post-emergence herbicidal activity against Medicago sativa (alfalfa) at 300 g/ha applied through spraying after first true leaf expanded Medicago sativa 52.3 %
Post-emergence herbicidal activity against Medicago sativa (alfalfa) at 1500 g/ha applied through spraying after first true leaf expanded Medicago sativa 64.0 %
Pre-emergence herbicidal activity against Brassica napus (oilseed rape) at 1.5 kg/ha applied through spraying immediately after seed plantings Brassica napus 54.2 %
Pre-emergence herbicidal activity against Amaranthus retroflexus at 1.5 kg/ha applied through spraying immediately after seed plantings Amaranthus retroflexus 14.3 %
Pre-emergence herbicidal activity against Medicago sativa (alfalfa) at 1.5 kg/ha applied through spraying immediately after seed plantings Medicago sativa 16.7 %
Post-emergence herbicidal activity against Brassica napus (oilseed rape) at 1.5 kg/ha applied through spraying after first true leaf expanded Brassica napus 100.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus at 1.5 kg/ha applied through spraying after first true leaf expanded Amaranthus retroflexus 98.8 %
Post-emergence herbicidal activity against Medicago sativa (alfalfa) at 1.5 kg/ha applied through spraying after first true leaf expanded Medicago sativa 64.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2273018
PubChem 76327060
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