N-(3-BENZOYL-4-OXO-1,3-THIAZINAN-2-YLIDENE)-4-(3-(THIOPHEN-2-YL)-3A,4-DIHYDROINDENO[1,2-C]PYRAZOL-2(3H)-YL)BENZENESULFONAMIDE

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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 MCXNHKYNJCADQB-FPODKLOTSA-N
Smiles O=C(N1C(=O)CCS/C/1=N\S(=O)(=O)c2ccc(cc2)N3N=C4C(Cc5ccccc45)C3c6cccs6)c7ccccc7
InChI
InChI=1S/C31H24N4O4S3/c36-27-16-18-41-31(34(27)30(37)20-7-2-1-3-8-20)33-42(38,39)23-14-12-22(13-15-23)35-29(26-11-6-17-40-26)25-19-21-9-4-5-10-24(21)28(25)32-35/h1-15,17,25,29H,16,18-19H2/b33-31-

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H24N4O4S3
Molecular Weight 612.74
AlogP 6.03
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 5.0
Polar Surface Area 161.39
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2263488
PubChem 24204653
CONTENTS