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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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