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

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

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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)SC)C

Isomeric SMILES

CCOC1=NC2=C(N=CN=C2Cl)N(C3=C(C1)C=C(C=C3C4=CC=CC=C4O)SC)C

InChI

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