7,8-dimethylthieno[2,3-b]quinoline-2-carboxylic acid

• ChemBase ID: 12841
• Molecular Formular: C14H11NO2S
• Molecular Mass: 257.30764
• Monoisotopic Mass: 257.0510496
• SMILES: c1(c(c2c(cc1)cc1c(n2)sc(c1)C(=O)O)C)C
• Canonical SMILES: OC(=O)c1cc2c(s1)nc1c(c2)ccc(c1C)C
• InChI: InChI=1S/C14H11NO2S/c1-7-3-4-9-5-10-6-11(14(16)17)18-13(10)15-12(9)8(7)2/h3-6H,1-2H3,(H,16,17)
• InChIKey: AVTYCVDJBULGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethylthieno[2,3-b]quinoline-2-carboxylic acid
• IUPAC Traditional name: 7,8-dimethylthieno[2,3-b]quinoline-2-carboxylic acid
• Synonyms: 7,8-Dimethyl-thieno[2,3-b]quinoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD02740212
• PubChem SID: 160976148
• PubChem CID: 865768

CALCULATED PROPERTIES

• Acid pKa: 2.5387566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1410887
• LogD (pH = 7.4): 0.8138037
• Log P: 2.9369712
• Molar Refractivity: 70.3947 cm^3
• Polarizability: 28.319366 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