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

Systemtic Name: 4-[[6-azanyl-3,5-dicyano-4-(4-propan-2-ylphenyl)pyridin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[6-amino-3,5-dicyano-4-(4-isopropylphenyl)-2-pyridyl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)pyridin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[(6-amino-3,5-dicyano-4-p-cumenyl-2-pyridyl)thio]methyl]benzoic acid Formula: C24H20N4O2S MolecularWeight: 428.5062

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(C)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/C24H20N4O2S/c1-14(2)16-7-9-17(10-8-16)21-19(11-25)22(27)28-23(20(21)12-26)31-13-15-3-5-18(6-4-15)24(29)30/h3-10,14H,13H2,1-2H3,(H2,27,28)(H,29,30)