phenyl 1-chloranyl-8-(2-hydroxyphenyl)-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate

Systemtic Name: phenyl 1-chloranyl-8-(2-hydroxyphenyl)-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 1-chloro-8-(2-hydroxyphenyl)-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 1-chloro-8-(2-hydroxyphenyl)-5-methyl-11-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-8-(2-hydroxyphenyl)-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 1-chloro-8-(2-hydroxyphenyl)-5-methyl-11-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester Formula: C26H21ClN4O4S2 MolecularWeight: 553.05234

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(CC(=NC3=C1N=CN=C3Cl)SC)C=C(C=C2S(=O)(=O)OC4=CC=CC=C4)C5=CC=CC=C5O

Isomeric SMILES

CN1C2=C(CC(=NC3=C1N=CN=C3Cl)SC)C=C(C=C2S(=O)(=O)OC4=CC=CC=C4)C5=CC=CC=C5O

InChI

InChI=1S/C26H21ClN4O4S2/c1-31-24-17(14-22(36-2)30-23-25(27)28-15-29-26(23)31)12-16(19-10-6-7-11-20(19)32)13-21(24)37(33,34)35-18-8-4-3-5-9-18/h3-13,15,32H,14H2,1-2H3