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

Systemtic Name: phenyl 1-chloranyl-5-methyl-8-methylsulfanyl-11-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 11-benzyl-1-chloro-5-methyl-8-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 1-chloro-5-methyl-8-(methylthio)-11-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 11-benzyl-1-chloro-5-methyl-8-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 11-benzyl-1-chloro-5-methyl-8-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester Formula: C27H23ClN4O3S2 MolecularWeight: 551.07952

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)CC4=CC=CC=C4)SC)S(=O)(=O)OC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)CC4=CC=CC=C4)SC)S(=O)(=O)OC5=CC=CC=C5

InChI

InChI=1S/C27H23ClN4O3S2/c1-32-25-19(15-22(36-2)16-23(25)37(33,34)35-21-11-7-4-8-12-21)14-20(13-18-9-5-3-6-10-18)31-24-26(28)29-17-30-27(24)32/h3-12,15-17H,13-14H2,1-2H3