3-(furan-3-amido)thiophene-2-carboxylic acid

• ChemBase ID: 265843
• Molecular Formular: C10H7NO4S
• Molecular Mass: 237.23188
• Monoisotopic Mass: 237.00957871
• SMILES: c1(c(NC(=O)c2cocc2)ccs1)C(=O)O
• Canonical SMILES: O=C(c1cocc1)Nc1ccsc1C(=O)O
• InChI: InChI=1S/C10H7NO4S/c12-9(6-1-3-15-5-6)11-7-2-4-16-8(7)10(13)14/h1-5H,(H,11,12)(H,13,14)
• InChIKey: DFKFSJXQAJKLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-3-amido)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(furan-3-amido)thiophene-2-carboxylic acid
• Synonyms: 3-(furan-3-amido)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09043607
• PubChem SID: 164321753
• PubChem CID: 16771310

CALCULATED PROPERTIES

• Acid pKa: 3.5566556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4888286
• LogD (pH = 7.4): -0.9355238
• Log P: 2.4258404
• Molar Refractivity: 58.251 cm^3
• Polarizability: 20.992743 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.288

Product Information

• Purity: 95%