N-[3-CHLORO-2-(2-CHLOROPHENYL)-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 YVDKKLMJLJOGBL-UHFFFAOYSA-N
Smiles CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4ccccc4Cl
InChI
InChI=1S/C19H19Cl2N3O4S2/c1-30(27,28)23-18-14(11-7-3-5-9-13(11)29-18)17(25)22-24-16(15(21)19(24)26)10-6-2-4-8-12(10)20/h2,4,6,8,15-16,23H,3,5,7,9H2,1H3,(H,22,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H19Cl2N3O4S2
Molecular Weight 488.41
AlogP 3.26
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 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2299283
PubChem 76320631
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