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

• ChemBase ID: 272692
• Molecular Formular: C10H7NO4S
• Molecular Mass: 237.23188
• Monoisotopic Mass: 237.00957871
• SMILES: c1(c(C(=O)O)ccs1)NC(=O)c1occc1
• Canonical SMILES: O=C(c1ccco1)Nc1sccc1C(=O)O
• InChI: InChI=1S/C10H7NO4S/c12-8(7-2-1-4-15-7)11-9-6(10(13)14)3-5-16-9/h1-5H,(H,11,12)(H,13,14)
• InChIKey: JJFBVNZFVVCZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046215
• PubChem SID: 164328602
• PubChem CID: 16773845

CALCULATED PROPERTIES

• Acid pKa: 3.7635431
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6422759
• LogD (pH = 7.4): -0.9076927
• Log P: 2.379398
• Molar Refractivity: 57.5043 cm^3
• Polarizability: 20.9996 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 2.288

Product Information

• Purity: 95%