diphenyl 1-chloranyl-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonate

Systemtic Name: diphenyl 1-chloranyl-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonate Openeye Name: diphenyl 1-chloro-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonate CAS Name: 1-chloro-5-methyl-11-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonic acid diphenyl ester IUPAC Name: diphenyl 1-chloro-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonate Traditional Name: 1-chloro-5-methyl-11-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonic acid diphenyl ester Formula: C26H21ClN4O6S3 MolecularWeight: 617.11614

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)SC)S(=O)(=O)OC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)SC)S(=O)(=O)OC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5

InChI

InChI=1S/C26H21ClN4O6S3/c1-31-24-17(14-22(38-2)30-23-25(27)28-16-29-26(23)31)13-20(39(32,33)36-18-9-5-3-6-10-18)15-21(24)40(34,35)37-19-11-7-4-8-12-19/h3-13,15-16H,14H2,1-2H3