4-carbamoylthiophene-2-carboxylic acid

• ChemBase ID: 262953
• Molecular Formular: C6H5NO3S
• Molecular Mass: 171.1738
• Monoisotopic Mass: 170.99901403
• SMILES: c1(cc(sc1)C(=O)O)C(=O)N
• Canonical SMILES: NC(=O)c1csc(c1)C(=O)O
• InChI: InChI=1S/C6H5NO3S/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H2,7,8)(H,9,10)
• InChIKey: VKHSGKLHGCKCMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoylthiophene-2-carboxylic acid
• IUPAC Traditional name: 4-carbamoylthiophene-2-carboxylic acid
• Synonyms: 4-carbamoylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD13195928
• PubChem SID: 164318863
• PubChem CID: 45792205

CALCULATED PROPERTIES

• Acid pKa: 3.3190582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7704064
• LogD (pH = 7.4): -3.0276442
• Log P: 0.39435038
• Molar Refractivity: 39.2825 cm^3
• Polarizability: 14.387716 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.434

Product Information

• Purity: 95%