CIS-(E)-2-(3-(2,4-DICHLOROPHENOXY)-2-(4-(N,N-DIMETHYL)PHENYL)-4-OXOAZETIDIN-1-YL)-5-(2-(5-CHLORO-3-METHYL-1-PHENYL-1HPYRAZOL-4-YL)VINYL)-6,7-DIHYDRO-7,7-DIMETHYLBENZO[B]THIOPHENE-3-CARBONITRILE

/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 GWZFKVCRFDQYIY-MMWHYUMTSA-N
Smiles CN(C)c1ccc(cc1)[C@@H]2[C@H](Oc3ccc(Cl)cc3Cl)C(=O)N2c4sc5c(C=C(CC5(C)C)\C=C\c6c(C)nn(c6Cl)c7ccccc7)c4C#N
InChI
InChI=1S/C40H34Cl3N5O2S/c1-23-29(37(43)48(45-23)28-9-7-6-8-10-28)17-11-24-19-30-31(22-44)39(51-36(30)40(2,3)21-24)47-34(25-12-15-27(16-13-25)46(4)5)35(38(47)49)50-33-18-14-26(41)20-32(33)42/h6-20,34-35H,21H2,1-5H3/b17-11+/t34-,35+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H34Cl3N5O2S
Molecular Weight 755.15
AlogP 10.11
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 102.63
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 51.0

Cross References

Resources Reference
ChEMBL CHEMBL2261279
PubChem 76312116
CONTENTS