methyl 3-[[5-cyano-6-(4-methylphenyl)-4-oxidanylidene-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 3-[[5-cyano-6-(4-methylphenyl)-4-oxidanylidene-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate Openeye Name: methyl 3-[[5-cyano-4-oxo-6-(p-tolyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate CAS Name: 3-[[[5-cyano-6-(4-methylphenyl)-4-oxo-1H-pyrimidin-2-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[5-cyano-6-(4-methylphenyl)-4-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate Traditional Name: 3-[[[5-cyano-4-keto-6-(p-tolyl)-1H-pyrimidin-2-yl]thio]methyl]benzoic acid methyl ester Formula: C21H17N3O3S MolecularWeight: 391.44298

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=C(C(=O)N=C(N2)SCC3=CC=CC(=C3)C(=O)OC)C#N

Isomeric SMILES

CC1=CC=C(C=C1)C2=C(C(=O)N=C(N2)SCC3=CC=CC(=C3)C(=O)OC)C#N

InChI

InChI=1S/C21H17N3O3S/c1-13-6-8-15(9-7-13)18-17(11-22)19(25)24-21(23-18)28-12-14-4-3-5-16(10-14)20(26)27-2/h3-10H,12H2,1-2H3,(H,23,24,25)