5-methyl-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-8-thione

• ChemBase ID: 167646
• Molecular Formular: C12H10N2S2
• Molecular Mass: 246.3512
• Monoisotopic Mass: 246.02854033
• SMILES: c12c([nH]c3c(c(=S)[nH]1)cc(s3)C)cccc2
• Canonical SMILES: Cc1sc2c(c1)c(=S)[nH]c1c([nH]2)cccc1
• InChI: InChI=1S/C12H10N2S2/c1-7-6-8-11(15)13-9-4-2-3-5-10(9)14-12(8)16-7/h2-6,14H,1H3,(H,13,15)
• InChIKey: VHCDCUWOPDPJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,11,13-pentaene-8-thione
• IUPAC Traditional name: 5-methyl-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,11,13-pentaene-8-thione
• Synonyms: 5,10-Dihydro-2-methyl-4H-thieno[2,3-b][1,5]benzodiazepine-4-thione(Olanzapine Impurity)

Database IDs

• CAS Number: 612507-13-8
• PubChem SID: 162261779
• PubChem CID: 21093501

CALCULATED PROPERTIES

• Acid pKa: 10.987162
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.0139775
• LogD (pH = 7.4): 4.013872
• Log P: 4.013979
• Molar Refractivity: 73.3326 cm^3
• Polarizability: 27.1437 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D449188

Olanzapine impurity.

REFERENCES

• Chakrabarti, J., et al.: J. Med. Chem., 25, 1133 (1982)