7-methylthieno[2,3-b]quinoline-2-carboxylic acid

• ChemBase ID: 12839
• Molecular Formular: C13H9NO2S
• Molecular Mass: 243.28106
• Monoisotopic Mass: 243.03539953
• SMILES: c1c(cc2c(c1)cc1c(n2)sc(c1)C(=O)O)C
• Canonical SMILES: Cc1ccc2c(c1)nc1c(c2)cc(s1)C(=O)O
• InChI: InChI=1S/C13H9NO2S/c1-7-2-3-8-5-9-6-11(13(15)16)17-12(9)14-10(8)4-7/h2-6H,1H3,(H,15,16)
• InChIKey: STFBAYHWAROTRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methylthieno[2,3-b]quinoline-2-carboxylic acid
• IUPAC Traditional name: 7-methylthieno[2,3-b]quinoline-2-carboxylic acid
• Synonyms: 7-Methyl-thieno[2,3-b]quinoline-2-carboxylic acid

Database IDs

• CAS Number: 333312-06-4
• MDL Number: MFCD02228299
• PubChem SID: 160976146
• PubChem CID: 778242

CALCULATED PROPERTIES

• Acid pKa: 2.530178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6187661
• LogD (pH = 7.4): 0.2977012
• Log P: 2.4142718
• Molar Refractivity: 65.3535 cm^3
• Polarizability: 26.555065 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