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

Systemtic Name: ethyl 3-[(5-cyano-4-oxidanylidene-6-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C21H17N3O3S MolecularWeight: 391.44298

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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