2-phenyl-2-(thiophen-2-ylformamido)acetic acid

• ChemBase ID: 252994
• Molecular Formular: C13H11NO3S
• Molecular Mass: 261.29634
• Monoisotopic Mass: 261.04596422
• SMILES: N(C(=O)c1sccc1)C(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(c1cccs1)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C13H11NO3S/c15-12(10-7-4-8-18-10)14-11(13(16)17)9-5-2-1-3-6-9/h1-8,11H,(H,14,15)(H,16,17)
• InChIKey: JQDFNCZLEHZUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(thiophen-2-ylformamido)acetic acid
• IUPAC Traditional name: phenyl(thiophen-2-ylformamido)acetic acid
• Synonyms: phenyl[(thien-2-ylcarbonyl)amino]acetic acid

Database IDs

• MDL Number: MFCD04971917
• PubChem SID: 164308904
• PubChem CID: 2771101

CALCULATED PROPERTIES

• Acid pKa: 3.8513174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7222068
• LogD (pH = 7.4): -0.86320543
• Log P: 2.3748562
• Molar Refractivity: 67.3655 cm^3
• Polarizability: 25.663904 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.095

Product Information

• Purity: 95%