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

Systemtic Name: 3-[3-[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-pyridin-2-yl]sulfanylpropanoylamino]benzoic acid Openeye Name: 3-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridyl]sulfanyl]propanoylamino]benzoic acid CAS Name: 3-[[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 3-[3-[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenylpyridin-2-yl]sulfanylpropanoylamino]benzoic acid Traditional Name: 3-[3-[[3-cyano-4-(2,3-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=CC(=C1OC)C2=CC(=NC(=C2C#N)SCCC(=O)NC3=CC=CC(=C3)C(=O)O)C4=CC=CC=C4

Isomeric SMILES

COC1=CC=CC(=C1OC)C2=CC(=NC(=C2C#N)SCCC(=O)NC3=CC=CC(=C3)C(=O)O)C4=CC=CC=C4

InChI

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