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

Systemtic Name: ethyl 3-[[6-(4-chlorophenyl)-5-cyano-4-oxidanylidene-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate Openeye Name: ethyl 3-[[6-(4-chlorophenyl)-5-cyano-4-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate CAS Name: 3-[[[6-(4-chlorophenyl)-5-cyano-4-oxo-1H-pyrimidin-2-yl]thio]methyl]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[6-(4-chlorophenyl)-5-cyano-4-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate Traditional Name: 3-[[[6-(4-chlorophenyl)-5-cyano-4-keto-1H-pyrimidin-2-yl]thio]methyl]benzoic acid ethyl ester Formula: C21H16ClN3O3S MolecularWeight: 425.88804

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H16ClN3O3S/c1-2-28-20(27)15-5-3-4-13(10-15)12-29-21-24-18(17(11-23)19(26)25-21)14-6-8-16(22)9-7-14/h3-10H,2,12H2,1H3,(H,24,25,26)