N-[3-CHLORO-2-(3,4-DIMETHOXYPHENYL)-4-OXOAZETIDIN-1-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 BEGWSRVEYUNMMG-UHFFFAOYSA-N
Smiles COc1ccc(cc1OC)C2C(Cl)C(=O)N2NC(=O)c3c4CCCCc4sc3NS(=O)(=O)C
InChI
InChI=1S/C21H24ClN3O6S2/c1-30-13-9-8-11(10-14(13)31-2)18-17(22)21(27)25(18)23-19(26)16-12-6-4-5-7-15(12)32-20(16)24-33(3,28)29/h8-10,17-18,24H,4-7H2,1-3H3,(H,23,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24ClN3O6S2
Molecular Weight 514.01
AlogP 2.56
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 150.65
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2299287
PubChem 76335110
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