N-[3-(thiophen-2-yl)phenyl]acetamide

• ChemBase ID: 91769
• Molecular Formular: C12H11NOS
• Molecular Mass: 217.28684
• Monoisotopic Mass: 217.05613498
• SMILES: s1c(ccc1)c1cccc(c1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1cccs1
• InChI: InChI=1S/C12H11NOS/c1-9(14)13-11-5-2-4-10(8-11)12-6-3-7-15-12/h2-8H,1H3,(H,13,14)
• InChIKey: XGPFTOAIGXUGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(thiophen-2-yl)phenyl]acetamide
• IUPAC Traditional name: N-[3-(thiophen-2-yl)phenyl]acetamide
• Synonyms: N-[3-(2-Thienyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD04039155
• PubChem SID: 162078468
• PubChem CID: 4140112

CALCULATED PROPERTIES

• Acid pKa: 14.1587
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6353295
• LogD (pH = 7.4): 2.6353295
• Log P: 2.6353295
• Molar Refractivity: 62.9471 cm^3
• Polarizability: 24.820755 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant