N-[2-(3,4-DIMETHOXYPHENYL)-4-OXOTHIAZOLIDIN-3-YL]-2-(METHYLSULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE

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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 VGIGPXYGYKNSAX-UHFFFAOYSA-N
Smiles COc1ccc(cc1OC)C2SCC(=O)N2NC(=O)c3c4CCCCc4sc3NS(=O)(=O)C
InChI
InChI=1S/C21H25N3O6S3/c1-29-14-9-8-12(10-15(14)30-2)21-24(17(25)11-31-21)22-19(26)18-13-6-4-5-7-16(13)32-20(18)23-33(3,27)28/h8-10,21,23H,4-7,11H2,1-3H3,(H,22,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25N3O6S3
Molecular Weight 511.63
AlogP 2.54
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 175.95
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2299277
PubChem 76327843
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