N-[2-(2-CHLOROQUINOLIN-3-YL)-4-OXO-THIAZOLIDIN-3-YL]-2-(METHANESULFONAMIDO)-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 DTTPPMUZCCGFIW-UHFFFAOYSA-N
Smiles CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(SCC3=O)c4cc5ccccc5nc4Cl
InChI
InChI=1S/C22H21ClN4O4S3/c1-34(30,31)26-21-18(13-7-3-5-9-16(13)33-21)20(29)25-27-17(28)11-32-22(27)14-10-12-6-2-4-8-15(12)24-19(14)23/h2,4,6,8,10,22,26H,3,5,7,9,11H2,1H3,(H,25,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21ClN4O4S3
Molecular Weight 537.07
AlogP 3.64
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 170.39
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2299281
PubChem 76327844
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