5-(acetamidomethyl)thiophene-2-carboxylic acid

• ChemBase ID: 258366
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: c1(sc(cc1)CNC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C8H9NO3S/c1-5(10)9-4-6-2-3-7(13-6)8(11)12/h2-3H,4H2,1H3,(H,9,10)(H,11,12)
• InChIKey: UVUOJWXMVIBWAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(acetamidomethyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(acetamidomethyl)thiophene-2-carboxylic acid
• Synonyms: 5-[(acetylamino)methyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD11857799
• PubChem SID: 164314276
• PubChem CID: 39870547

CALCULATED PROPERTIES

• Acid pKa: 3.33597
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5279137
• LogD (pH = 7.4): -2.7974682
• Log P: 0.62076455
• Molar Refractivity: 47.9054 cm^3
• Polarizability: 18.191622 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 0.457

Product Information

• Purity: 95%