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

Systemtic Name: ethyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxidanylidene-3-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate Openeye Name: ethyl 3-isopropyl-2-methoxy-4-oxo-9-(p-tolylsulfonyl)-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate CAS Name: 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylic acid ethyl ester IUPAC Name: ethyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate Traditional Name: 3-isopropyl-4-keto-2-methoxy-9-tosyl-7,8-dihydropyrimid[4,5-b]azepine-6-carboxylic acid ethyl ester Formula: C22H27N3O6S MolecularWeight: 461.53128

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27N3O6S/c1-6-31-21(27)16-11-12-24(32(28,29)17-9-7-15(4)8-10-17)19-18(13-16)20(26)25(14(2)3)22(23-19)30-5/h7-10,13-14H,6,11-12H2,1-5H3