4-[(6-azanyl-3,5-dicyano-4-phenyl-pyridin-2-yl)sulfanylmethyl]benzoic acid

Systemtic Name: 4-[(6-azanyl-3,5-dicyano-4-phenyl-pyridin-2-yl)sulfanylmethyl]benzoic acid Openeye Name: 4-[(6-amino-3,5-dicyano-4-phenyl-2-pyridyl)sulfanylmethyl]benzoic acid CAS Name: 4-[[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)thio]methyl]benzoic acid IUPAC Name: 4-[(6-amino-3,5-dicyano-4-phenylpyridin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[(6-amino-3,5-dicyano-4-phenyl-2-pyridyl)thio]methyl]benzoic acid Formula: C21H14N4O2S MolecularWeight: 386.42646

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SCC3=CC=C(C=C3)C(=O)O)N)C#N

Isomeric SMILES

C1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SCC3=CC=C(C=C3)C(=O)O)N)C#N

InChI

InChI=1S/C21H14N4O2S/c22-10-16-18(14-4-2-1-3-5-14)17(11-23)20(25-19(16)24)28-12-13-6-8-15(9-7-13)21(26)27/h1-9H,12H2,(H2,24,25)(H,26,27)