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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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