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

Systemtic Name: phenyl 1-chloranyl-11-ethoxy-5-methyl-8-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 1-chloro-11-ethoxy-5-methyl-8-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 1-chloro-11-ethoxy-5-methyl-8-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-11-ethoxy-5-methyl-8-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 1-chloro-11-ethoxy-5-methyl-8-(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=NC2=C(N=CN=C2Cl)N(C3=C(C=C(C=C3C1)SC)S(=O)(=O)OC4=CC=CC=C4)C

Isomeric SMILES

CCOC1=NC2=C(N=CN=C2Cl)N(C3=C(C=C(C=C3C1)SC)S(=O)(=O)OC4=CC=CC=C4)C

InChI

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