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

Systemtic Name: phenyl 1-chloranyl-6-methoxy-5-methyl-11-oxidanylidene-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Openeye Name: phenyl 1-chloro-6-methoxy-5-methyl-11-oxo-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate CAS Name: 1-chloro-6-methoxy-5-methyl-11-oxo-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-6-methoxy-5-methyl-11-oxo-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Traditional Name: 1-chloro-11-keto-6-methoxy-5-methyl-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester Formula: C20H17ClN4O5S MolecularWeight: 460.89078

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2CC(=O)NC3=C1N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)OC

Isomeric SMILES

CN1C2=C(C=C(C=C2CC(=O)NC3=C1N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)OC

InChI

InChI=1S/C20H17ClN4O5S/c1-25-18-12(9-16(26)24-17-19(21)22-11-23-20(17)25)8-14(10-15(18)29-2)31(27,28)30-13-6-4-3-5-7-13/h3-8,10-11H,9H2,1-2H3,(H,24,26)