5,8-dimethylthieno[2,3-b]quinoline-2-carboxylic acid

• ChemBase ID: 12843
• Molecular Formular: C14H11NO2S
• Molecular Mass: 257.30764
• Monoisotopic Mass: 257.0510496
• SMILES: c1c(c2c(c(c1)C)cc1c(n2)sc(c1)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc2c(s1)nc1c(c2)c(C)ccc1C
• InChI: InChI=1S/C14H11NO2S/c1-7-3-4-8(2)12-10(7)5-9-6-11(14(16)17)18-13(9)15-12/h3-6H,1-2H3,(H,16,17)
• InChIKey: YYTLACIFLNWFLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dimethylthieno[2,3-b]quinoline-2-carboxylic acid
• IUPAC Traditional name: 5,8-dimethylthieno[2,3-b]quinoline-2-carboxylic acid
• Synonyms: 5,8-Dimethyl-thieno[2,3-b]quinoline-2-carboxylic acid

Database IDs

• CAS Number: 333312-09-7
• MDL Number: MFCD02228301
• PubChem SID: 160976150
• PubChem CID: 865770

CALCULATED PROPERTIES

• Acid pKa: 3.0923123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0795598
• LogD (pH = 7.4): 0.78510106
• Log P: 3.2219331
• Molar Refractivity: 70.3947 cm^3
• Polarizability: 28.320206 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false