5-[(2-chlorophenyl)methyl]-5-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ium iodide

• ChemBase ID: 174345
• Molecular Formular: C15H17ClINS
• Molecular Mass: 405.72465
• Monoisotopic Mass: 404.98149623
• SMILES: c1ccc(c(c1)Cl)C[N+]1(Cc2c(CC1)scc2)C.[I-]
• Canonical SMILES: Clc1ccccc1C[N+]1(C)CCc2c(C1)ccs2.[I-]
• InChI: InChI=1S/C15H17ClNS.HI/c1-17(10-12-4-2-3-5-14(12)16)8-6-15-13(11-17)7-9-18-15;/h2-5,7,9H,6,8,10-11H2,1H3;1H/q+1;/p-1
• InChIKey: GUFBUBCKNBTDKX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chlorophenyl)methyl]-5-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ium iodide
• IUPAC Traditional name: 5-[(2-chlorophenyl)methyl]-5-methyl-4H,6H,7H-thieno[3,2-c]pyridin-5-ium iodide
• Synonyms: 5-[(2-Chlorophenyl)methyl]-4,5,6,7-tetrahydro-5-methylthieno[3,2-c]pyridinium Iodide; N-Methyl Ticlopidine Iodide

Database IDs

• CAS Number: 60612-09-1
• PubChem SID: 164230255
• PubChem CID: 71750613

CALCULATED PROPERTIES

• Acid pKa: 17.729038
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.03359364
• LogD (pH = 7.4): 0.03359364
• Log P: 0.03359364
• Molar Refractivity: 90.2416 cm^3
• Polarizability: 30.28531 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M330270

Ticlopidine (T438325) derivative which showed antiinflammatory and vasodilator activity.