7-(2-chlorophenyl)-4-ethyl-13-(2H3)methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

• ChemBase ID: 168800
• Molecular Formular: C17H15ClN4S
• Molecular Mass: 342.8458
• Monoisotopic Mass: 342.07059518
• SMILES: c12c(n3c(CN=C1c1c(cccc1)Cl)nnc3C)sc(c2)CC
• Canonical SMILES: CCc1cc2c(s1)n1c(CN=C2c2ccccc2Cl)nnc1C
• InChI: InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3
• InChIKey: VMZUTJCNQWMAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-chlorophenyl)-4-ethyl-13-(^2H₃)methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^2,^6]trideca-2(6),4,7,10,12-pentaene
• IUPAC Traditional name: 7-(2-chlorophenyl)-4-ethyl-13-(^2H₃)methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^2,^6]trideca-2(6),4,7,10,12-pentaene
• Synonyms: 4-(2-Chlorophenyl-d3)-2-ethyl-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine; AHR 3219-d3; Depas-d3; Y 7131-d3; Etizolam-d3

Database IDs

• PubChem SID: 162262932
• PubChem CID: 71316685

CALCULATED PROPERTIES

• Acid pKa: 18.276865
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9287016
• LogD (pH = 7.4): 2.9839482
• Log P: 2.9847
• Molar Refractivity: 104.725 cm^3
• Polarizability: 35.105854 Å^3
• Polar Surface Area: 43.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E933032

Labelled Etilozam (E933030). Etizolam is a a thienodiazepine benzodiazepine derivative, and has amnesic, anxiolytic, anticonvulsant, hypnotic, sedative and skeletal muscle relaxant properties. Etizolam is an anxiolytic related to that of the classic benzo

REFERENCES

• Fukuda, T., et al.: Jpn. J. Pharmacol., 33, 885 (1983)
• Lydiard, R., et al.: Clin. Ther., 22, A3 (1983)
• Sanna, E., et al.: Eur. J. Pharmacol., 519, 31 (1983)