2-acetamido-2-(thiophen-2-yl)acetic acid

• ChemBase ID: 117086
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: C(c1sccc1)(C(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)NC(c1cccs1)C(=O)O
• InChI: InChI=1S/C8H9NO3S/c1-5(10)9-7(8(11)12)6-3-2-4-13-6/h2-4,7H,1H3,(H,9,10)(H,11,12)
• InChIKey: CGWMUCDQTSUZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-2-(thiophen-2-yl)acetic acid
• IUPAC Traditional name: acetamido(thiophen-2-yl)acetic acid
• Synonyms: (acetylamino)(2-thienyl)acetic acid

Database IDs

• MDL Number: MFCD16304699
• PubChem SID: 162101944
• PubChem CID: 19834266

CALCULATED PROPERTIES

• Acid pKa: 3.9716003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0160856
• LogD (pH = 7.4): -2.654452
• Log P: 0.5206818
• Molar Refractivity: 46.695 cm^3
• Polarizability: 18.195717 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.137

Product Information

• Purity: 95+%