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

Systemtic Name: 4-chloranyl-3-[2-[3-cyano-6-(4-methylphenyl)pyridin-2-yl]sulfanylpropanoylamino]benzoic acid Openeye Name: 4-chloro-3-[2-[[3-cyano-6-(p-tolyl)-2-pyridyl]sulfanyl]propanoylamino]benzoic acid CAS Name: 4-chloro-3-[[2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[2-[3-cyano-6-(4-methylphenyl)pyridin-2-yl]sulfanylpropanoylamino]benzoic acid Traditional Name: 4-chloro-3-[2-[[3-cyano-6-(p-tolyl)-2-pyridyl]thio]propanoylamino]benzoic acid Formula: C23H18ClN3O3S MolecularWeight: 451.92532

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NC(=C(C=C2)C#N)SC(C)C(=O)NC3=C(C=CC(=C3)C(=O)O)Cl

Isomeric SMILES

CC1=CC=C(C=C1)C2=NC(=C(C=C2)C#N)SC(C)C(=O)NC3=C(C=CC(=C3)C(=O)O)Cl

InChI

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