3-(carboxymethoxy)thieno[2,3-b]pyridine-2-carboxylic acid

• ChemBase ID: 4949
• Molecular Formular: C10H7NO5S
• Molecular Mass: 253.23128
• Monoisotopic Mass: 253.00449333
• SMILES: c1ccnc2c1c(c(s2)C(=O)O)OCC(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1OCC(=O)O)cccn2
• InChI: InChI=1S/C10H7NO5S/c12-6(13)4-16-7-5-2-1-3-11-9(5)17-8(7)10(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
• InChIKey: JGZSWLHKOMFYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carboxymethoxy)thieno[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-(carboxymethoxy)thieno[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID

Database IDs

• PubChem SID: 160968381; 99443769
• PubChem CID: 5327045

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3602757
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9664767
• LogD (pH = 7.4): -5.044622
• Log P: 1.1093947
• Molar Refractivity: 56.7819 cm^3
• Polarizability: 22.357 Å^3
• Polar Surface Area: 96.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.76
• LOG S: -3.14
• Solubility (Water): 1.82e-01 g/l

DETAILS

DrugBank - DB07298

Drug information: experimental