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

Systemtic Name: phenyl 8-bromanyl-1-chloranyl-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 8-bromo-1-chloro-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 8-bromo-1-chloro-5-methyl-11-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 8-bromo-1-chloro-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 8-bromo-1-chloro-5-methyl-11-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester Formula: C20H16BrClN4O3S2 MolecularWeight: 539.85304

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H16BrClN4O3S2/c1-26-18-12(9-16(30-2)25-17-19(22)23-11-24-20(17)26)8-13(21)10-15(18)31(27,28)29-14-6-4-3-5-7-14/h3-8,10-11H,9H2,1-2H3