3-[2-[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-pyridin-2-yl]sulfanylbutanoylamino]benzoic acid

Systemtic Name: 3-[2-[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-pyridin-2-yl]sulfanylbutanoylamino]benzoic acid Openeye Name: 3-[2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridyl]sulfanyl]butanoylamino]benzoic acid CAS Name: 3-[[2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 3-[2-[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenylpyridin-2-yl]sulfanylbutanoylamino]benzoic acid Traditional Name: 3-[2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridyl]thio]butanoylamino]benzoic acid Formula: C31H27N3O5S MolecularWeight: 553.62818

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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=CC=C3)C4=C(C(=CC=C4)OC)OC)C#N

Isomeric SMILES

CCC(C(=O)NC1=CC=CC(=C1)C(=O)O)SC2=C(C(=CC(=N2)C3=CC=CC=C3)C4=C(C(=CC=C4)OC)OC)C#N

InChI

InChI=1S/C31H27N3O5S/c1-4-27(29(35)33-21-13-8-12-20(16-21)31(36)37)40-30-24(18-32)23(17-25(34-30)19-10-6-5-7-11-19)22-14-9-15-26(38-2)28(22)39-3/h5-17,27H,4H2,1-3H3,(H,33,35)(H,36,37)