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

Systemtic Name: 3-[3-[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-pyridin-2-yl]sulfanylpropanoylamino]benzoic acid Openeye Name: 3-[3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridyl]sulfanyl]propanoylamino]benzoic acid CAS Name: 3-[[3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 3-[3-[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenylpyridin-2-yl]sulfanylpropanoylamino]benzoic acid Traditional Name: 3-[3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridyl]thio]propanoylamino]benzoic acid Formula: C30H25N3O5S MolecularWeight: 539.6016

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)OC)C2=CC(=NC(=C2C#N)SCCC(=O)NC3=CC=CC(=C3)C(=O)O)C4=CC=CC=C4

Isomeric SMILES

COC1=CC(=C(C=C1)OC)C2=CC(=NC(=C2C#N)SCCC(=O)NC3=CC=CC(=C3)C(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C30H25N3O5S/c1-37-22-11-12-27(38-2)24(16-22)23-17-26(19-7-4-3-5-8-19)33-29(25(23)18-31)39-14-13-28(34)32-21-10-6-9-20(15-21)30(35)36/h3-12,15-17H,13-14H2,1-2H3,(H,32,34)(H,35,36)