methyl 4-oxidanylidene-2-(2-oxidanylideneazepan-3-yl)sulfanyl-3-phenyl-quinazoline-7-carboxylate

Systemtic Name: methyl 4-oxidanylidene-2-(2-oxidanylideneazepan-3-yl)sulfanyl-3-phenyl-quinazoline-7-carboxylate Openeye Name: methyl 4-oxo-2-(2-oxoazepan-3-yl)sulfanyl-3-phenyl-quinazoline-7-carboxylate CAS Name: 4-oxo-2-[(2-oxo-3-azepanyl)thio]-3-phenyl-7-quinazolinecarboxylic acid methyl ester IUPAC Name: methyl 4-oxo-2-(2-oxoazepan-3-yl)sulfanyl-3-phenylquinazoline-7-carboxylate Traditional Name: 4-keto-2-[(2-ketoazepan-3-yl)thio]-3-phenyl-quinazoline-7-carboxylic acid methyl ester Formula: C22H21N3O4S MolecularWeight: 423.48484

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)C(=O)N(C(=N2)SC3CCCCNC3=O)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)C(=O)N(C(=N2)SC3CCCCNC3=O)C4=CC=CC=C4

InChI

InChI=1S/C22H21N3O4S/c1-29-21(28)14-10-11-16-17(13-14)24-22(30-18-9-5-6-12-23-19(18)26)25(20(16)27)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12H2,1H3,(H,23,26)