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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC(=CC2=C1N(C3=C(C(=NC=N3)Cl)N=C(C2)S(=O)(=O)OC4=CC=CC=C4)C)C5=CC=CC=C5O

Isomeric SMILES

CCOC1=CC(=CC2=C1N(C3=C(C(=NC=N3)Cl)N=C(C2)S(=O)(=O)OC4=CC=CC=C4)C)C5=CC=CC=C5O

InChI

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