4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenol

• ChemBase ID: 116164
• Molecular Formular: C14H13NO2S
• Molecular Mass: 259.32352
• Monoisotopic Mass: 259.06669966
• SMILES: N1(C(=O)c2ccc(cc2)O)Cc2c(scc2)CC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C14H13NO2S/c16-12-3-1-10(2-4-12)14(17)15-7-5-13-11(9-15)6-8-18-13/h1-4,6,8,16H,5,7,9H2
• InChIKey: BZGZHCVWEMYZFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenol
• IUPAC Traditional name: 4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenol
• Synonyms: 4-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)phenol; 4-({4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}carbonyl)phenol

Database IDs

• MDL Number: MFCD11523173
• PubChem SID: 162101170
• PubChem CID: 28391151

CALCULATED PROPERTIES

• Acid pKa: 8.458065
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6444407
• LogD (pH = 7.4): 2.6087368
• Log P: 2.6449158
• Molar Refractivity: 71.8332 cm^3
• Polarizability: 26.811563 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Partition Coefficient: 1.781
• Hydrophobicity(logP): 2.6

Product Information

• Purity: 95%; 95+%