methyl 2-(3-azanyl-3-oxidanylidene-propyl)sulfanyl-4-oxidanylidene-3-phenethyl-quinazoline-7-carboxylate

Systemtic Name: methyl 2-(3-azanyl-3-oxidanylidene-propyl)sulfanyl-4-oxidanylidene-3-phenethyl-quinazoline-7-carboxylate Openeye Name: methyl 2-(3-amino-3-oxo-propyl)sulfanyl-4-oxo-3-phenethyl-quinazoline-7-carboxylate CAS Name: 2-[(3-amino-3-oxopropyl)thio]-4-oxo-3-phenethyl-7-quinazolinecarboxylic acid methyl ester IUPAC Name: methyl 2-(3-amino-3-oxopropyl)sulfanyl-4-oxo-3-phenethylquinazoline-7-carboxylate Traditional Name: 2-[(3-amino-3-keto-propyl)thio]-4-keto-3-phenethyl-quinazoline-7-carboxylic acid methyl ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)C(=O)N(C(=N2)SCCC(=O)N)CCC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)C(=O)N(C(=N2)SCCC(=O)N)CCC3=CC=CC=C3

InChI

InChI=1S/C21H21N3O4S/c1-28-20(27)15-7-8-16-17(13-15)23-21(29-12-10-18(22)25)24(19(16)26)11-9-14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H2,22,25)