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

Systemtic Name: ethyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxidanylidene-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate Openeye Name: ethyl 2-methoxy-4-oxo-3-phenyl-9-(p-tolylsulfonyl)-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate CAS Name: 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylic acid ethyl ester IUPAC Name: ethyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate Traditional Name: 4-keto-2-methoxy-3-phenyl-9-tosyl-7,8-dihydropyrimid[4,5-b]azepine-6-carboxylic acid ethyl ester Formula: C25H25N3O6S MolecularWeight: 495.5475

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC2=C(N=C(N(C2=O)C3=CC=CC=C3)OC)N(CC1)S(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

CCOC(=O)C1=CC2=C(N=C(N(C2=O)C3=CC=CC=C3)OC)N(CC1)S(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C25H25N3O6S/c1-4-34-24(30)18-14-15-27(35(31,32)20-12-10-17(2)11-13-20)22-21(16-18)23(29)28(25(26-22)33-3)19-8-6-5-7-9-19/h5-13,16H,4,14-15H2,1-3H3