5-[3-[2-(3-chlorophenyl)sulfanylethyl-pyridin-3-ylsulfonyl-amino]propyl]thiophene-2-carboxylic acid

Systemtic Name: 5-[3-[2-(3-chlorophenyl)sulfanylethyl-pyridin-3-ylsulfonyl-amino]propyl]thiophene-2-carboxylic acid Openeye Name: 5-[3-[2-(3-chlorophenyl)sulfanylethyl-(3-pyridylsulfonyl)amino]propyl]thiophene-2-carboxylic acid CAS Name: 5-[3-[2-[(3-chlorophenyl)thio]ethyl-(3-pyridinylsulfonyl)amino]propyl]-2-thiophenecarboxylic acid IUPAC Name: 5-[3-[2-(3-chlorophenyl)sulfanylethyl-pyridin-3-ylsulfonylamino]propyl]thiophene-2-carboxylic acid Traditional Name: 5-[3-[2-[(3-chlorophenyl)thio]ethyl-(3-pyridylsulfonyl)amino]propyl]-2-thenoic acid Formula: C21H21ClN2O4S3 MolecularWeight: 497.05044

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)Cl)SCCN(CCCC2=CC=C(S2)C(=O)O)S(=O)(=O)C3=CN=CC=C3

Isomeric SMILES

C1=CC(=CC(=C1)Cl)SCCN(CCCC2=CC=C(S2)C(=O)O)S(=O)(=O)C3=CN=CC=C3

InChI

InChI=1S/C21H21ClN2O4S3/c22-16-4-1-5-18(14-16)29-13-12-24(31(27,28)19-7-2-10-23-15-19)11-3-6-17-8-9-20(30-17)21(25)26/h1-2,4-5,7-10,14-15H,3,6,11-13H2,(H,25,26)