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

• ChemBase ID: 14485
• Molecular Formular: C13H9NO3S
• Molecular Mass: 259.28046
• Monoisotopic Mass: 259.03031415
• SMILES: c12c(cc3c(n1)ccc(c3)OC)cc(s2)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc1c(n2)sc(c1)C(=O)O
• InChI: InChI=1S/C13H9NO3S/c1-17-9-2-3-10-7(5-9)4-8-6-11(13(15)16)18-12(8)14-10/h2-6H,1H3,(H,15,16)
• InChIKey: UJVNOSXZCMYLSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02596889
• PubChem SID: 160977792
• PubChem CID: 893100

CALCULATED PROPERTIES

• Acid pKa: 3.057138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8705093
• LogD (pH = 7.4): -0.40600026
• Log P: 2.0402627
• Molar Refractivity: 66.7755 cm^3
• Polarizability: 27.308798 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false