2-(1-chloranyl-6-ethoxy-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocin-8-yl)phenol

Systemtic Name: 2-(1-chloranyl-6-ethoxy-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocin-8-yl)phenol Openeye Name: 2-(1-chloro-6-ethoxy-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocin-8-yl)phenol CAS Name: 2-[1-chloro-6-ethoxy-5-methyl-11-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocin-8-yl]phenol IUPAC Name: 2-(1-chloro-6-ethoxy-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocin-8-yl)phenol Traditional Name: 2-[1-chloro-6-ethoxy-5-methyl-11-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocin-8-yl]phenol Formula: C22H21ClN4O2S MolecularWeight: 440.94574

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC(=CC2=C1N(C3=C(C(=NC=N3)Cl)N=C(C2)SC)C)C4=CC=CC=C4O

Isomeric SMILES

CCOC1=CC(=CC2=C1N(C3=C(C(=NC=N3)Cl)N=C(C2)SC)C)C4=CC=CC=C4O

InChI

InChI=1S/C22H21ClN4O2S/c1-4-29-17-10-13(15-7-5-6-8-16(15)28)9-14-11-18(30-3)26-19-21(23)24-12-25-22(19)27(2)20(14)17/h5-10,12,28H,4,11H2,1-3H3