N-[3-CHLORO-2-(2-CHLOROQUINOLIN-3-YL)-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 MQWFGYRUAXJUOS-UHFFFAOYSA-N
Smiles CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4cc5ccccc5nc4Cl
InChI
InChI=1S/C22H20Cl2N4O4S2/c1-34(31,32)27-21-16(12-7-3-5-9-15(12)33-21)20(29)26-28-18(17(23)22(28)30)13-10-11-6-2-4-8-14(11)25-19(13)24/h2,4,6,8,10,17-18,27H,3,5,7,9H2,1H3,(H,26,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H20Cl2N4O4S2
Molecular Weight 539.45
AlogP 3.65
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 145.08
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2299291
PubChem 71731461
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