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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C2C(=CC(=C1)S(=O)(=O)OC3=CC=CC=C3)CC(=O)NC4=C(N2C)N=CN=C4Cl

Isomeric SMILES

CCOC1=C2C(=CC(=C1)S(=O)(=O)OC3=CC=CC=C3)CC(=O)NC4=C(N2C)N=CN=C4Cl

InChI

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