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

Systemtic Name: 4-[(6-azanyl-3,5-dicyano-4-methyl-pyridin-2-yl)sulfanylmethyl]benzoic acid Openeye Name: 4-[(6-amino-3,5-dicyano-4-methyl-2-pyridyl)sulfanylmethyl]benzoic acid CAS Name: 4-[[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)thio]methyl]benzoic acid IUPAC Name: 4-[(6-amino-3,5-dicyano-4-methylpyridin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[(6-amino-3,5-dicyano-4-methyl-2-pyridyl)thio]methyl]benzoic acid Formula: C16H12N4O2S MolecularWeight: 324.35708

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=C1C#N)SCC2=CC=C(C=C2)C(=O)O)N)C#N

Isomeric SMILES

CC1=C(C(=NC(=C1C#N)SCC2=CC=C(C=C2)C(=O)O)N)C#N

InChI

InChI=1S/C16H12N4O2S/c1-9-12(6-17)14(19)20-15(13(9)7-18)23-8-10-2-4-11(5-3-10)16(21)22/h2-5H,8H2,1H3,(H2,19,20)(H,21,22)