3-[2-[6-(4-chlorophenyl)-3-cyano-pyridin-2-yl]sulfanylbutanoylamino]benzoic acid

Systemtic Name: 3-[2-[6-(4-chlorophenyl)-3-cyano-pyridin-2-yl]sulfanylbutanoylamino]benzoic acid Openeye Name: 3-[2-[[6-(4-chlorophenyl)-3-cyano-2-pyridyl]sulfanyl]butanoylamino]benzoic acid CAS Name: 3-[[2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 3-[2-[6-(4-chlorophenyl)-3-cyanopyridin-2-yl]sulfanylbutanoylamino]benzoic acid Traditional Name: 3-[2-[[6-(4-chlorophenyl)-3-cyano-2-pyridyl]thio]butanoylamino]benzoic acid Formula: C23H18ClN3O3S MolecularWeight: 451.92532

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=CC(=C1)C(=O)O)SC2=C(C=CC(=N2)C3=CC=C(C=C3)Cl)C#N

Isomeric SMILES

CCC(C(=O)NC1=CC=CC(=C1)C(=O)O)SC2=C(C=CC(=N2)C3=CC=C(C=C3)Cl)C#N

InChI

InChI=1S/C23H18ClN3O3S/c1-2-20(21(28)26-18-5-3-4-15(12-18)23(29)30)31-22-16(13-25)8-11-19(27-22)14-6-9-17(24)10-7-14/h3-12,20H,2H2,1H3,(H,26,28)(H,29,30)