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

Systemtic Name: phenyl 1-chloranyl-8-ethoxy-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 1-chloro-8-ethoxy-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 1-chloro-8-ethoxy-5-methyl-11-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-8-ethoxy-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 1-chloro-8-ethoxy-5-methyl-11-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester Formula: C22H21ClN4O4S2 MolecularWeight: 505.00954

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC(=C2C(=C1)CC(=NC3=C(N2C)N=CN=C3Cl)SC)S(=O)(=O)OC4=CC=CC=C4

Isomeric SMILES

CCOC1=CC(=C2C(=C1)CC(=NC3=C(N2C)N=CN=C3Cl)SC)S(=O)(=O)OC4=CC=CC=C4

InChI

InChI=1S/C22H21ClN4O4S2/c1-4-30-16-10-14-11-18(32-3)26-19-21(23)24-13-25-22(19)27(2)20(14)17(12-16)33(28,29)31-15-8-6-5-7-9-15/h5-10,12-13H,4,11H2,1-3H3