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

• ChemBase ID: 253493
• Molecular Formular: C10H7NO4S
• Molecular Mass: 237.23188
• Monoisotopic Mass: 237.00957871
• SMILES: c1(sc(C(=O)O)cc1)NC(=O)c1occc1
• Canonical SMILES: O=C(c1ccco1)Nc1ccc(s1)C(=O)O
• InChI: InChI=1S/C10H7NO4S/c12-9(6-2-1-5-15-6)11-8-4-3-7(16-8)10(13)14/h1-5H,(H,11,12)(H,13,14)
• InChIKey: OGGZITWUFBSWSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-amido)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(furan-2-amido)thiophene-2-carboxylic acid
• Synonyms: 5-(2-furoylamino)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09040543
• PubChem SID: 164309403
• PubChem CID: 16227854

CALCULATED PROPERTIES

• Acid pKa: 3.3415494
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28162405
• LogD (pH = 7.4): -1.5671866
• Log P: 1.8618375
• Molar Refractivity: 57.2884 cm^3
• Polarizability: 21.003689 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.658

Product Information

• Purity: 95%