4-[2-[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-pyridin-2-yl]sulfanylbutanoylamino]benzoic acid

Systemtic Name: 4-[2-[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-pyridin-2-yl]sulfanylbutanoylamino]benzoic acid Openeye Name: 4-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridyl]sulfanyl]butanoylamino]benzoic acid CAS Name: 4-[[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 4-[2-[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenylpyridin-2-yl]sulfanylbutanoylamino]benzoic acid Traditional Name: 4-[2-[[3-cyano-4-(2,5-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=C(C=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=C(C=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/c1-4-28(29(35)33-21-12-10-20(11-13-21)31(36)37)40-30-25(18-32)23(17-26(34-30)19-8-6-5-7-9-19)24-16-22(38-2)14-15-27(24)39-3/h5-17,28H,4H2,1-3H3,(H,33,35)(H,36,37)