5,7-dimethylthieno[2,3-b]quinoline-2-carboxylic acid

• ChemBase ID: 12844
• Molecular Formular: C14H11NO2S
• Molecular Mass: 257.30764
• Monoisotopic Mass: 257.0510496
• SMILES: c1(cc2c(c(c1)C)cc1c(n2)sc(c1)C(=O)O)C
• Canonical SMILES: Cc1cc(C)c2c(c1)nc1c(c2)cc(s1)C(=O)O
• InChI: InChI=1S/C14H11NO2S/c1-7-3-8(2)10-5-9-6-12(14(16)17)18-13(9)15-11(10)4-7/h3-6H,1-2H3,(H,16,17)
• InChIKey: BAIILRGRTJCAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethylthieno[2,3-b]quinoline-2-carboxylic acid
• IUPAC Traditional name: 5,7-dimethylthieno[2,3-b]quinoline-2-carboxylic acid
• Synonyms: 5,7-Dimethyl-thieno[2,3-b]quinoline-2-carboxylic acid

Database IDs

• CAS Number: 333312-10-0
• MDL Number: MFCD02740213
• PubChem SID: 160976151
• PubChem CID: 865771

CALCULATED PROPERTIES

• Acid pKa: 2.5426226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1703055
• LogD (pH = 7.4): 0.8296761
• Log P: 2.865634
• Molar Refractivity: 70.3947 cm^3
• Polarizability: 28.317188 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