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

Systemtic Name: phenyl 1-chloranyl-8-fluoranyl-5-methyl-6-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Openeye Name: phenyl 1-chloro-8-fluoro-5-methyl-6-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate CAS Name: 1-chloro-8-fluoro-5-methyl-6-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-8-fluoro-5-methyl-6-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Traditional Name: 1-chloro-8-fluoro-5-methyl-6-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester Formula: C20H16ClFN4O3S2 MolecularWeight: 478.947443

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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)F)SC

Isomeric SMILES

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

InChI

InChI=1S/C20H16ClFN4O3S2/c1-26-18-12(8-13(22)10-15(18)30-2)9-16(25-17-19(21)23-11-24-20(17)26)31(27,28)29-14-6-4-3-5-7-14/h3-8,10-11H,9H2,1-2H3