2-methyl-6-{4H,5H,6H,7H-thieno[3,2-c]pyridin-4-yl}pyridine

• ChemBase ID: 117136
• Molecular Formular: C13H14N2S
• Molecular Mass: 230.32866
• Monoisotopic Mass: 230.08776946
• SMILES: c12C(c3nc(ccc3)C)NCCc1scc2
• Canonical SMILES: Cc1cccc(n1)C1NCCc2c1ccs2
• InChI: InChI=1S/C13H14N2S/c1-9-3-2-4-11(15-9)13-10-6-8-16-12(10)5-7-14-13/h2-4,6,8,13-14H,5,7H2,1H3
• InChIKey: MYMCYOHOGNNYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{4H,5H,6H,7H-thieno[3,2-c]pyridin-4-yl}pyridine
• IUPAC Traditional name: 2-methyl-6-{4H,5H,6H,7H-thieno[3,2-c]pyridin-4-yl}pyridine
• Synonyms: 4-(6-methylpyridin-2-yl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

Database IDs

• PubChem SID: 162107159
• PubChem CID: 71300285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.62269557
• LogD (pH = 7.4): 2.1614234
• Log P: 2.4159636
• Molar Refractivity: 65.8862 cm^3
• Polarizability: 25.671953 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.483

Product Information

• Purity: 95+%