N-[4-(2-chloroacetamido)phenyl]thiophene-2-carboxamide

• ChemBase ID: 267048
• Molecular Formular: C13H11ClN2O2S
• Molecular Mass: 294.75664
• Monoisotopic Mass: 294.02297628
• SMILES: C(=O)(c1sccc1)Nc1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)NC(=O)c1cccs1
• InChI: InChI=1S/C13H11ClN2O2S/c14-8-12(17)15-9-3-5-10(6-4-9)16-13(18)11-2-1-7-19-11/h1-7H,8H2,(H,15,17)(H,16,18)
• InChIKey: BSBGCQDGMLJAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloroacetamido)phenyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[4-(2-chloroacetamido)phenyl]thiophene-2-carboxamide
• Synonyms: N-[4-(2-chloroacetamido)phenyl]thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD02802843
• PubChem SID: 164322958
• PubChem CID: 47002915

CALCULATED PROPERTIES

• Acid pKa: 10.842137
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7530644
• LogD (pH = 7.4): 2.752917
• Log P: 2.753066
• Molar Refractivity: 78.0976 cm^3
• Polarizability: 28.376732 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 2.12

Product Information

• Purity: 95%