5-[(2-chlorophenyl)methyl]thieno[3,2-c]pyridin-5-ium chloride

• ChemBase ID: 164111
• Molecular Formular: C14H11Cl2NS
• Molecular Mass: 296.21484
• Monoisotopic Mass: 294.99892572
• SMILES: c1ccc(c(c1)Cl)C[n+]1cc2c(cc1)scc2.[Cl-]
• Canonical SMILES: Clc1ccccc1C[n+]1ccc2c(c1)ccs2.[Cl-]
• InChI: InChI=1S/C14H11ClNS.ClH/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;/h1-8,10H,9H2;1H/q+1;/p-1
• InChIKey: MIKRQGCVDHVAHS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chlorophenyl)methyl]thieno[3,2-c]pyridin-5-ium chloride
• IUPAC Traditional name: 5-[(2-chlorophenyl)methyl]thieno[3,2-c]pyridin-5-ium chloride
• Synonyms: 5-[(2-Chlorophenyl)methyl]-thieno[3,2-c]pyridinium Chloride; 5-(2-Chlorobenzyl)-thieno[3,2-c]pyridinium Chloride

Database IDs

• CAS Number: 53885-64-6
• PubChem SID: 162258246
• PubChem CID: 13341624

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.01674762
• LogD (pH = 7.4): 0.01674762
• Log P: 0.01674762
• Molar Refractivity: 72.814 cm^3
• Polarizability: 29.074379 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C364750

Ticlopidine (T438325) impurity.

REFERENCES

• Maffrand, J.P., et al.: Eur. J. Med. Chem., 9, 483 (1974)