N-[3-CHLORO-2-(4-OXO-4H-CHROMEN-2-YL)-4-OXOAZETIDIN-1-YL]-2-(METHYLSULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE

/static/temp/default.svg Search structure
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 OYGNVYRZPXIZDH-UHFFFAOYSA-N
Smiles CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)C4=COc5ccccc5C4=O
InChI
InChI=1S/C22H20ClN3O6S2/c1-34(30,31)25-21-16(12-7-3-5-9-15(12)33-21)20(28)24-26-18(17(23)22(26)29)13-10-32-14-8-4-2-6-11(14)19(13)27/h2,4,6,8,10,17-18,25H,3,5,7,9H2,1H3,(H,24,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H20ClN3O6S2
Molecular Weight 521.99
AlogP 2.11
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 158.49
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2299290
PubChem 76327845
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