2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-pyridin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-pyridin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridyl]sulfanylmethyl]benzoic acid CAS Name: 2-[[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]thio]methyl]benzoic acid IUPAC Name: 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenylpyridin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 2-[[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridyl]thio]methyl]benzoic acid Formula: C27H20N2O3S MolecularWeight: 452.5243

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=CC(=NC(=C2C#N)SCC3=CC=CC=C3C(=O)O)C4=CC=CC=C4

Isomeric SMILES

COC1=CC=C(C=C1)C2=CC(=NC(=C2C#N)SCC3=CC=CC=C3C(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C27H20N2O3S/c1-32-21-13-11-18(12-14-21)23-15-25(19-7-3-2-4-8-19)29-26(24(23)16-28)33-17-20-9-5-6-10-22(20)27(30)31/h2-15H,17H2,1H3,(H,30,31)