ethyl 1-[(4-cyanophenyl)methyl]-6-oxidanylidene-2-(phenylmethylsulfanyl)pyrimidine-5-carboxylate

Systemtic Name: ethyl 1-[(4-cyanophenyl)methyl]-6-oxidanylidene-2-(phenylmethylsulfanyl)pyrimidine-5-carboxylate Openeye Name: ethyl 2-benzylsulfanyl-1-[(4-cyanophenyl)methyl]-6-oxo-pyrimidine-5-carboxylate CAS Name: 1-[(4-cyanophenyl)methyl]-6-oxo-2-(phenylmethylthio)-5-pyrimidinecarboxylic acid ethyl ester IUPAC Name: ethyl 2-benzylsulfanyl-1-[(4-cyanophenyl)methyl]-6-oxopyrimidine-5-carboxylate Traditional Name: 2-(benzylthio)-1-(4-cyanobenzyl)-6-keto-pyrimidine-5-carboxylic acid ethyl ester Formula: C22H19N3O3S MolecularWeight: 405.46956

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C(N(C1=O)CC2=CC=C(C=C2)C#N)SCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=CN=C(N(C1=O)CC2=CC=C(C=C2)C#N)SCC3=CC=CC=C3

InChI

InChI=1S/C22H19N3O3S/c1-2-28-21(27)19-13-24-22(29-15-18-6-4-3-5-7-18)25(20(19)26)14-17-10-8-16(12-23)9-11-17/h3-11,13H,2,14-15H2,1H3