[3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl 3-(4-methylphenyl)sulfanylpropanoate

Systemtic Name: [3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl 3-(4-methylphenyl)sulfanylpropanoate Openeye Name: [3-(cyanomethyl)-4-oxo-quinazolin-2-yl]methyl 3-(p-tolylsulfanyl)propanoate CAS Name: 3-[(4-methylphenyl)thio]propanoic acid [3-(cyanomethyl)-4-oxo-2-quinazolinyl]methyl ester IUPAC Name: [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-methylphenyl)sulfanylpropanoate Traditional Name: 3-(p-tolylthio)propionic acid [3-(cyanomethyl)-4-keto-quinazolin-2-yl]methyl ester Formula: C21H19N3O3S MolecularWeight: 393.45886

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCC(=O)OCC2=NC3=CC=CC=C3C(=O)N2CC#N

Isomeric SMILES

CC1=CC=C(C=C1)SCCC(=O)OCC2=NC3=CC=CC=C3C(=O)N2CC#N

InChI

InChI=1S/C21H19N3O3S/c1-15-6-8-16(9-7-15)28-13-10-20(25)27-14-19-23-18-5-3-2-4-17(18)21(26)24(19)12-11-22/h2-9H,10,12-14H2,1H3