6H-thieno[2,3-b]pyrrole-5-carboxylic acid

• ChemBase ID: 253310
• Molecular Formular: C7H5NO2S
• Molecular Mass: 167.1851
• Monoisotopic Mass: 167.00409941
• SMILES: c12[nH]c(cc1ccs2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)scc2
• InChI: InChI=1S/C7H5NO2S/c9-7(10)5-3-4-1-2-11-6(4)8-5/h1-3,8H,(H,9,10)
• InChIKey: SEPXFZLYPWFMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6H-thieno[2,3-b]pyrrole-5-carboxylic acid
• IUPAC Traditional name: 6H-thieno[2,3-b]pyrrole-5-carboxylic acid
• Synonyms: 6H-thieno[2,3-b]pyrrole-5-carboxylic acid

Database IDs

• CAS Number: 51856-25-8
• MDL Number: MFCD02664526
• PubChem SID: 164309220
• PubChem CID: 11622394

CALCULATED PROPERTIES

• Acid pKa: 3.5897026
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.11988263
• LogD (pH = 7.4): -1.559322
• Log P: 1.7853373
• Molar Refractivity: 40.3085 cm^3
• Polarizability: 15.901909 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.882

Product Information

• Purity: 95%