methyl 3-hydroxythieno[3,2-c]quinoline-2-carboxylate

• ChemBase ID: 124243
• Molecular Formular: C13H9NO3S
• Molecular Mass: 259.28046
• Monoisotopic Mass: 259.03031415
• SMILES: c1(sc2c(c1O)cnc1c2cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1O)cnc1c2cccc1
• InChI: InChI=1S/C13H9NO3S/c1-17-13(16)12-10(15)8-6-14-9-5-3-2-4-7(9)11(8)18-12/h2-6,15H,1H3
• InChIKey: AUBJQRCRVBKCJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxythieno[3,2-c]quinoline-2-carboxylate
• IUPAC Traditional name: methyl 3-hydroxythieno[3,2-c]quinoline-2-carboxylate
• Synonyms: methyl 3-hydroxythieno[3,2-c]quinoline-2-carboxylate

Database IDs

• PubChem SID: 162218596
• PubChem CID: 54732802

CALCULATED PROPERTIES

• Acid pKa: 7.331557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4215593
• LogD (pH = 7.4): 3.1158466
• Log P: 3.4892764
• Molar Refractivity: 67.1097 cm^3
• Polarizability: 28.162724 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true