4-{6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridin-4-yl}benzene-1,2-diol

• ChemBase ID: 129490
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: Oc1ccc(cc1O)C1CN(C)Cc2sccc12
• Canonical SMILES: CN1Cc2sccc2C(C1)c1ccc(c(c1)O)O
• InChI: InChI=1S/C14H15NO2S/c1-15-7-11(10-4-5-18-14(10)8-15)9-2-3-12(16)13(17)6-9/h2-6,11,16-17H,7-8H2,1H3
• InChIKey: SYHALWYYSDMSLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridin-4-yl}benzene-1,2-diol
• IUPAC Traditional name: 4-{6-methyl-4H,5H,7H-thieno[2,3-c]pyridin-4-yl}benzene-1,2-diol
• Synonyms: SKF-89,145

Database IDs

• PubChem SID: 162223783
• PubChem CID: 10061214
• Wikipedia Title: SKF-89,145

CALCULATED PROPERTIES

• Acid pKa: 9.401889
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10016934
• LogD (pH = 7.4): 1.6483254
• Log P: 2.4753442
• Molar Refractivity: 73.3286 cm^3
• Polarizability: 27.861015 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true