thieno[3,2-f]quinoline-2-carboxylic acid

• ChemBase ID: 290021
• Molecular Formular: C12H7NO2S
• Molecular Mass: 229.25448
• Monoisotopic Mass: 229.01974947
• SMILES: O=C(c1cc2c3cccnc3ccc2s1)O
• Canonical SMILES: OC(=O)c1sc2c(c1)c1cccnc1cc2
• InChI: InChI=1S/C12H7NO2S/c14-12(15)11-6-8-7-2-1-5-13-9(7)3-4-10(8)16-11/h1-6H,(H,14,15)
• InChIKey: FUUCUVUMGRBTCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thieno[3,2-f]quinoline-2-carboxylic acid
• IUPAC Traditional name: thieno[3,2-f]quinoline-2-carboxylic acid
• Synonyms: Thieno[3,2-f]quinoline-2-carboxylic acid

Database IDs

• PubChem SID: 180675552
• PubChem CID: 66570690

CALCULATED PROPERTIES

• Acid pKa: 3.2648416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69038016
• LogD (pH = 7.4): -0.60607994
• Log P: 1.73229
• Molar Refractivity: 60.3597 cm^3
• Polarizability: 25.465073 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%