N-(2-formylthiophen-3-yl)acetamide

• ChemBase ID: 276637
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: c1(c(scc1)C=O)NC(=O)C
• Canonical SMILES: O=Cc1sccc1NC(=O)C
• InChI: InChI=1S/C7H7NO2S/c1-5(10)8-6-2-3-11-7(6)4-9/h2-4H,1H3,(H,8,10)
• InChIKey: MVVJMHXGMCIHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-formylthiophen-3-yl)acetamide
• IUPAC Traditional name: N-(2-formylthiophen-3-yl)acetamide
• Synonyms: N-(2-formylthiophen-3-yl)acetamide

Database IDs

• MDL Number: MFCD19382253
• PubChem SID: 164332547
• PubChem CID: 12241091

CALCULATED PROPERTIES

• Acid pKa: 12.271415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4863398
• LogD (pH = 7.4): 1.4863343
• Log P: 1.4863399
• Molar Refractivity: 44.3949 cm^3
• Polarizability: 15.845546 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.242

Product Information

• Purity: 95%