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

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

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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)SC)Br

Isomeric SMILES

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

InChI

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