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

Systemtic Name: 3-[2-[6-(4-chlorophenyl)-3-cyano-pyridin-2-yl]sulfanylpropanoylamino]benzoic acid Openeye Name: 3-[2-[[6-(4-chlorophenyl)-3-cyano-2-pyridyl]sulfanyl]propanoylamino]benzoic acid CAS Name: 3-[[2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 3-[2-[6-(4-chlorophenyl)-3-cyanopyridin-2-yl]sulfanylpropanoylamino]benzoic acid Traditional Name: 3-[2-[[6-(4-chlorophenyl)-3-cyano-2-pyridyl]thio]propanoylamino]benzoic acid Formula: C22H16ClN3O3S MolecularWeight: 437.89874

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(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/C22H16ClN3O3S/c1-13(20(27)25-18-4-2-3-15(11-18)22(28)29)30-21-16(12-24)7-10-19(26-21)14-5-8-17(23)9-6-14/h2-11,13H,1H3,(H,25,27)(H,28,29)