phenyl 1-chloranyl-11-ethoxy-6-(2-hydroxyphenyl)-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate

Systemtic Name: phenyl 1-chloranyl-11-ethoxy-6-(2-hydroxyphenyl)-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Openeye Name: phenyl 1-chloro-11-ethoxy-6-(2-hydroxyphenyl)-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate CAS Name: 1-chloro-11-ethoxy-6-(2-hydroxyphenyl)-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-11-ethoxy-6-(2-hydroxyphenyl)-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Traditional Name: 1-chloro-11-ethoxy-6-(2-hydroxyphenyl)-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester Formula: C27H23ClN4O5S MolecularWeight: 551.01332

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=NC2=C(N=CN=C2Cl)N(C3=C(C1)C=C(C=C3C4=CC=CC=C4O)S(=O)(=O)OC5=CC=CC=C5)C

Isomeric SMILES

CCOC1=NC2=C(N=CN=C2Cl)N(C3=C(C1)C=C(C=C3C4=CC=CC=C4O)S(=O)(=O)OC5=CC=CC=C5)C

InChI

InChI=1S/C27H23ClN4O5S/c1-3-36-23-14-17-13-19(38(34,35)37-18-9-5-4-6-10-18)15-21(20-11-7-8-12-22(20)33)25(17)32(2)27-24(31-23)26(28)29-16-30-27/h4-13,15-16,33H,3,14H2,1-2H3