CIS-(E)-2-(3-(2,4-DICHLOROPHENOXY)-2-(3-HYDROXY-4-METHOXYPHENYL)-4-OXOAZETIDIN-1-YL)-5-(2-(5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)VINYL)-6,7-DIHYDRO-7,7-DIMETHYLBENZO[B]THIOPHENE-3-CARBONITRILE

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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 DONCCDICZIADJV-CNEDMFOHSA-N
Smiles COc1ccc(cc1O)[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/C39H31Cl3N4O4S/c1-21-26(36(42)46(44-21)25-8-6-5-7-9-25)13-10-22-16-27-28(20-43)38(51-35(27)39(2,3)19-22)45-33(23-11-14-32(49-4)30(47)17-23)34(37(45)48)50-31-15-12-24(40)18-29(31)41/h5-18,33-34,47H,19H2,1-4H3/b13-10+/t33-,34+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H31Cl3N4O4S
Molecular Weight 758.11
AlogP 9.69
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 128.85
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 51.0

Cross References

Resources Reference
ChEMBL CHEMBL2261282
PubChem 76319334
CONTENTS