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

Systemtic Name: 3-[[5-cyano-6-(4-methylphenyl)-4-oxidanylidene-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate Openeye Name: 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]benzoate IUPAC Name: 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]benzoate Formula: C20H14N3O3S- MolecularWeight: 376.40846

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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)[O-])C#N

Isomeric SMILES

CC1=CC=C(C=C1)C2=C(C(=O)N=C(N2)SCC3=CC=CC(=C3)C(=O)[O-])C#N

InChI

InChI=1S/C20H15N3O3S/c1-12-5-7-14(8-6-12)17-16(10-21)18(24)23-20(22-17)27-11-13-3-2-4-15(9-13)19(25)26/h2-9H,11H2,1H3,(H,25,26)(H,22,23,24)/p-1