6-ethylthieno[2,3-b]quinoline-2-carboxylic acid

• ChemBase ID: 14286
• Molecular Formular: C14H11NO2S
• Molecular Mass: 257.30764
• Monoisotopic Mass: 257.0510496
• SMILES: c12c(cc3c(n1)ccc(c3)CC)cc(s2)C(=O)O
• Canonical SMILES: CCc1ccc2c(c1)cc1c(n2)sc(c1)C(=O)O
• InChI: InChI=1S/C14H11NO2S/c1-2-8-3-4-11-9(5-8)6-10-7-12(14(16)17)18-13(10)15-11/h3-7H,2H2,1H3,(H,16,17)
• InChIKey: ZCIFZNUDMJXZDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethylthieno[2,3-b]quinoline-2-carboxylic acid
• IUPAC Traditional name: 6-ethylthieno[2,3-b]quinoline-2-carboxylic acid
• Synonyms: 6-Ethyl-thieno[2,3-b]quinoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD02588425
• PubChem SID: 160977593
• PubChem CID: 1133184

CALCULATED PROPERTIES

• Acid pKa: 3.0646856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9877399
• LogD (pH = 7.4): 0.7103049
• Log P: 3.140523
• Molar Refractivity: 69.9545 cm^3
• Polarizability: 28.399818 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false