phenyl 1-chloranyl-8-ethoxy-5-methyl-11-oxidanylidene-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate

Systemtic Name: phenyl 1-chloranyl-8-ethoxy-5-methyl-11-oxidanylidene-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 1-chloro-8-ethoxy-5-methyl-11-oxo-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 1-chloro-8-ethoxy-5-methyl-11-oxo-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-8-ethoxy-5-methyl-11-oxo-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 1-chloro-8-ethoxy-11-keto-5-methyl-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester Formula: C21H19ClN4O5S MolecularWeight: 474.91736

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC(=C2C(=C1)CC(=O)NC3=C(N2C)N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4

Isomeric SMILES

CCOC1=CC(=C2C(=C1)CC(=O)NC3=C(N2C)N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4

InChI

InChI=1S/C21H19ClN4O5S/c1-3-30-15-9-13-10-17(27)25-18-20(22)23-12-24-21(18)26(2)19(13)16(11-15)32(28,29)31-14-7-5-4-6-8-14/h4-9,11-12H,3,10H2,1-2H3,(H,25,27)