phenyl 1-chloranyl-8-methoxy-5-methyl-6-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate

Systemtic Name: phenyl 1-chloranyl-8-methoxy-5-methyl-6-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Openeye Name: phenyl 1-chloro-8-methoxy-5-methyl-6-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate CAS Name: 1-chloro-8-methoxy-5-methyl-6-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-8-methoxy-5-methyl-6-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Traditional Name: 1-chloro-8-methoxy-5-methyl-6-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester Formula: C21H19ClN4O4S2 MolecularWeight: 490.98296

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H19ClN4O4S2/c1-26-19-13(9-15(29-2)11-16(19)31-3)10-17(25-18-20(22)23-12-24-21(18)26)32(27,28)30-14-7-5-4-6-8-14/h4-9,11-12H,10H2,1-3H3