CIS-(E)-2-(3-(2,4-DICHLOROPHENOXY)-2-(4-NITROPHENYL)-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 XUGQPGJBWDVKNW-KRDVMPNMSA-N
Smiles Cc1nn(c(Cl)c1\C=C\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccc(cc6)[N+](=O)[O-])c7ccccc7
InChI
InChI=1S/C38H28Cl3N5O4S/c1-21-27(35(41)45(43-21)25-7-5-4-6-8-25)15-9-22-17-28-29(20-42)37(51-34(28)38(2,3)19-22)44-32(23-10-13-26(14-11-23)46(48)49)33(36(44)47)50-31-16-12-24(39)18-30(31)40/h4-18,32-33H,19H2,1-3H3/b15-9+/t32-,33+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H28Cl3N5O4S
Molecular Weight 757.08
AlogP 9.84
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 145.2
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 51.0

Cross References

Resources Reference
ChEMBL CHEMBL2261283
PubChem 76319335
CONTENTS