1-chloranyl-5-methyl-6-methylsulfanyl-8-(phenylmethyl)-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocin-11-one

Systemtic Name: 1-chloranyl-5-methyl-6-methylsulfanyl-8-(phenylmethyl)-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocin-11-one Openeye Name: 8-benzyl-1-chloro-5-methyl-6-methylsulfanyl-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocin-11-one CAS Name: 1-chloro-5-methyl-6-(methylthio)-8-(phenylmethyl)-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocin-11-one IUPAC Name: 8-benzyl-1-chloro-5-methyl-6-methylsulfanyl-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocin-11-one Traditional Name: 8-benzyl-1-chloro-5-methyl-6-(methylthio)-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocin-11-one Formula: C21H19ClN4OS MolecularWeight: 410.91976

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2CC(=O)NC3=C1N=CN=C3Cl)CC4=CC=CC=C4)SC

Isomeric SMILES

CN1C2=C(C=C(C=C2CC(=O)NC3=C1N=CN=C3Cl)CC4=CC=CC=C4)SC

InChI

InChI=1S/C21H19ClN4OS/c1-26-19-15(11-17(27)25-18-20(22)23-12-24-21(18)26)9-14(10-16(19)28-2)8-13-6-4-3-5-7-13/h3-7,9-10,12H,8,11H2,1-2H3,(H,25,27)