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

Systemtic Name: phenyl 1-chloranyl-5-methyl-11-methylsulfanyl-8-oxidanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 1-chloro-8-hydroxy-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 1-chloro-8-hydroxy-5-methyl-11-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-8-hydroxy-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 1-chloro-8-hydroxy-5-methyl-11-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester Formula: C20H17ClN4O4S2 MolecularWeight: 476.95638

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H17ClN4O4S2/c1-25-18-12(9-16(30-2)24-17-19(21)22-11-23-20(17)25)8-13(26)10-15(18)31(27,28)29-14-6-4-3-5-7-14/h3-8,10-11,26H,9H2,1-2H3