(phenylmethyl) 2-[[5-cyano-6-(4-methylphenyl)-4-oxidanylidene-1H-pyrimidin-2-yl]sulfanyl]ethanoate

Systemtic Name: (phenylmethyl) 2-[[5-cyano-6-(4-methylphenyl)-4-oxidanylidene-1H-pyrimidin-2-yl]sulfanyl]ethanoate Openeye Name: benzyl 2-[[5-cyano-4-oxo-6-(p-tolyl)-1H-pyrimidin-2-yl]sulfanyl]acetate CAS Name: 2-[[5-cyano-6-(4-methylphenyl)-4-oxo-1H-pyrimidin-2-yl]thio]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[[5-cyano-6-(4-methylphenyl)-4-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate Traditional Name: 2-[[5-cyano-4-keto-6-(p-tolyl)-1H-pyrimidin-2-yl]thio]acetic acid benzyl ester Formula: C21H17N3O3S MolecularWeight: 391.44298

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=C(C(=O)N=C(N2)SCC(=O)OCC3=CC=CC=C3)C#N

Isomeric SMILES

CC1=CC=C(C=C1)C2=C(C(=O)N=C(N2)SCC(=O)OCC3=CC=CC=C3)C#N

InChI

InChI=1S/C21H17N3O3S/c1-14-7-9-16(10-8-14)19-17(11-22)20(26)24-21(23-19)28-13-18(25)27-12-15-5-3-2-4-6-15/h2-10H,12-13H2,1H3,(H,23,24,26)