methyl 9-(4-methylphenyl)sulfonyl-4-oxidanylidene-3-phenyl-2-(propylamino)-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate

Systemtic Name: methyl 9-(4-methylphenyl)sulfonyl-4-oxidanylidene-3-phenyl-2-(propylamino)-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate Openeye Name: methyl 4-oxo-3-phenyl-2-(propylamino)-9-(p-tolylsulfonyl)-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate CAS Name: 9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2-(propylamino)-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylic acid methyl ester IUPAC Name: methyl 9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2-(propylamino)-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate Traditional Name: 4-keto-3-phenyl-2-(propylamino)-9-tosyl-7,8-dihydropyrimid[4,5-b]azepine-6-carboxylic acid methyl ester Formula: C26H28N4O5S MolecularWeight: 508.58932

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Descriptors Computed from Structure

Canonical SMILES:

CCCNC1=NC2=C(C=C(CCN2S(=O)(=O)C3=CC=C(C=C3)C)C(=O)OC)C(=O)N1C4=CC=CC=C4

Isomeric SMILES

CCCNC1=NC2=C(C=C(CCN2S(=O)(=O)C3=CC=C(C=C3)C)C(=O)OC)C(=O)N1C4=CC=CC=C4

InChI

InChI=1S/C26H28N4O5S/c1-4-15-27-26-28-23-22(24(31)30(26)20-8-6-5-7-9-20)17-19(25(32)35-3)14-16-29(23)36(33,34)21-12-10-18(2)11-13-21/h5-13,17H,4,14-16H2,1-3H3,(H,27,28)