5-(furan-2-amido)-3-methylthiophene-2-carboxylic acid

• ChemBase ID: 252661
• Molecular Formular: C11H9NO4S
• Molecular Mass: 251.25846
• Monoisotopic Mass: 251.02522877
• SMILES: c1(sc(c(c1)C)C(=O)O)NC(=O)c1occc1
• Canonical SMILES: O=C(c1ccco1)Nc1cc(c(s1)C(=O)O)C
• InChI: InChI=1S/C11H9NO4S/c1-6-5-8(17-9(6)11(14)15)12-10(13)7-3-2-4-16-7/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: OQWORQBOYCRKGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-amido)-3-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(furan-2-amido)-3-methylthiophene-2-carboxylic acid
• Synonyms: 5-(2-furoylamino)-3-methylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD08444473
• PubChem SID: 164308571
• PubChem CID: 16227367

CALCULATED PROPERTIES

• Acid pKa: 3.1713057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.070936576
• LogD (pH = 7.4): -1.088956
• Log P: 2.375259
• Molar Refractivity: 62.3296 cm^3
• Polarizability: 22.740711 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.857

Product Information

• Purity: 95%