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

Systemtic Name: 2-[(3-cyano-6-methyl-4-phenyl-pyridin-2-yl)sulfanylmethyl]benzoic acid Openeye Name: 2-[(3-cyano-6-methyl-4-phenyl-2-pyridyl)sulfanylmethyl]benzoic acid CAS Name: 2-[[(3-cyano-6-methyl-4-phenyl-2-pyridinyl)thio]methyl]benzoic acid IUPAC Name: 2-[(3-cyano-6-methyl-4-phenylpyridin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 2-[[(3-cyano-6-methyl-4-phenyl-2-pyridyl)thio]methyl]benzoic acid Formula: C21H16N2O2S MolecularWeight: 360.42894

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=C(C(=C1)C2=CC=CC=C2)C#N)SCC3=CC=CC=C3C(=O)O

Isomeric SMILES

CC1=NC(=C(C(=C1)C2=CC=CC=C2)C#N)SCC3=CC=CC=C3C(=O)O

InChI

InChI=1S/C21H16N2O2S/c1-14-11-18(15-7-3-2-4-8-15)19(12-22)20(23-14)26-13-16-9-5-6-10-17(16)21(24)25/h2-11H,13H2,1H3,(H,24,25)