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

/static/temp/default.svg Search structure
Molecule Category Free-form
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

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus retroflexus
- - - - 0-100
Brassica napus
- - - - 47.6-100
Digitaria sanguinalis
- - - - 18.8-54.1
Echinochloa crus-galli
- - - - 3.6-55.3
Spinacia oleracea
- 165.96 - - 75.8

Cross References

Resources Reference
ChEMBL CHEMBL452197
PubChem 44573965
ZINC ZINC40845324
CONTENTS