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

Systemtic Name: methyl 3-[(5-cyano-4-oxidanylidene-6-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate Openeye Name: methyl 3-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate CAS Name: 3-[[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate Traditional Name: 3-[[(5-cyano-4-keto-6-phenyl-1H-pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester Formula: C20H15N3O3S MolecularWeight: 377.4164

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CSC2=NC(=O)C(=C(N2)C3=CC=CC=C3)C#N

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CSC2=NC(=O)C(=C(N2)C3=CC=CC=C3)C#N

InChI

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