methyl 4-[[3-(4-oxidanylidene-2-sulfanylidene-1H-quinazolin-3-yl)propanoylamino]methyl]benzoate

Systemtic Name: methyl 4-[[3-(4-oxidanylidene-2-sulfanylidene-1H-quinazolin-3-yl)propanoylamino]methyl]benzoate Openeye Name: methyl 4-[[3-(4-oxo-2-thioxo-1H-quinazolin-3-yl)propanoylamino]methyl]benzoate CAS Name: 4-[[[1-oxo-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoylamino]methyl]benzoate Traditional Name: 4-[[3-(4-keto-2-thioxo-1H-quinazolin-3-yl)propanoylamino]methyl]benzoic acid methyl ester Formula: C20H19N3O4S MolecularWeight: 397.44756

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC(=O)CCN2C(=O)C3=CC=CC=C3NC2=S

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=O)CCN2C(=O)C3=CC=CC=C3NC2=S

InChI

InChI=1S/C20H19N3O4S/c1-27-19(26)14-8-6-13(7-9-14)12-21-17(24)10-11-23-18(25)15-4-2-3-5-16(15)22-20(23)28/h2-9H,10-12H2,1H3,(H,21,24)(H,22,28)