(Z)-2-ETHOXYETHYL 2-CYANO-3-(METHYLTHIO)-3-((TETRAHYDROFURAN-2-YL)METHYLAMINO)ACRYLATE

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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 FZVXXSUNOIJIRT-SEYXRHQNSA-N
Smiles CCOCCOC(=O)\C(=C(\NCC1CCCO1)/SC)\C#N
InChI
InChI=1S/C14H22N2O4S/c1-3-18-7-8-20-14(17)12(9-15)13(21-2)16-10-11-5-4-6-19-11/h11,16H,3-8,10H2,1-2H3/b13-12-

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22N2O4S
Molecular Weight 314.4
AlogP 1.28
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 105.88
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 21.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Alternaria solani
- - - - 0
Amaranthus retroflexus
- - - - 9.5-37.8
Botryosphaeria berengeriana
- - - - 4.5
Brassica napus
- - - - 0-47.5
Cladosporium cucumerinum
- - - - 34.2
Digitaria sanguinalis
- - - - 0-35.7
Fusarium graminearum
- - - - 40
Medicago sativa
- - - - 21.8-23.4
Mycosphaerella arachidis
- - - - 17.9

Cross References

Resources Reference
ChEMBL CHEMBL2251349
PubChem 76311886
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