4-(3-methylphenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine

• ChemBase ID: 117134
• Molecular Formular: C14H15NS
• Molecular Mass: 229.3406
• Monoisotopic Mass: 229.09252049
• SMILES: c12C(c3cc(ccc3)C)NCCc1scc2
• Canonical SMILES: Cc1cccc(c1)C1NCCc2c1ccs2
• InChI: InChI=1S/C14H15NS/c1-10-3-2-4-11(9-10)14-12-6-8-16-13(12)5-7-15-14/h2-4,6,8-9,14-15H,5,7H2,1H3
• InChIKey: PSZAVHPLMLYELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine
• IUPAC Traditional name: 4-(3-methylphenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine
• Synonyms: 4-(3-methylphenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

Database IDs

• MDL Number: MFCD16315207
• PubChem SID: 162101992
• PubChem CID: 57948674

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.99964416
• LogD (pH = 7.4): 2.6824198
• Log P: 3.782026
• Molar Refractivity: 68.9399 cm^3
• Polarizability: 26.585768 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.83

Product Information

• Purity: 95+%