N-(3-CHLORO-2-OXO-4-PHENYLAZETIDIN-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 LAQNAQPCUPNAKU-UHFFFAOYSA-N
Smiles CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4ccccc4
InChI
InChI=1S/C19H20ClN3O4S2/c1-29(26,27)22-18-14(12-9-5-6-10-13(12)28-18)17(24)21-23-16(15(20)19(23)25)11-7-3-2-4-8-11/h2-4,7-8,15-16,22H,5-6,9-10H2,1H3,(H,21,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20ClN3O4S2
Molecular Weight 453.96
AlogP 2.59
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 132.19
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2299282
PubChem 76309711
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