1-chloranyl-8-iodanyl-5-methyl-11-methylsulfanyl-6-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine

Systemtic Name: 1-chloranyl-8-iodanyl-5-methyl-11-methylsulfanyl-6-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine Openeye Name: 6-benzyl-1-chloro-8-iodo-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine CAS Name: 1-chloro-8-iodo-5-methyl-11-(methylthio)-6-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine IUPAC Name: 6-benzyl-1-chloro-8-iodo-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine Traditional Name: 6-benzyl-1-chloro-8-iodo-5-methyl-11-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine Formula: C21H18ClIN4S MolecularWeight: 520.81689

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H18ClIN4S/c1-27-19-14(8-13-6-4-3-5-7-13)9-16(23)10-15(19)11-17(28-2)26-18-20(22)24-12-25-21(18)27/h3-7,9-10,12H,8,11H2,1-2H3