2-(2-chloroacetamido)-5-phenylthiophene-3-carboxamide

• ChemBase ID: 231203
• Molecular Formular: C13H11ClN2O2S
• Molecular Mass: 294.75664
• Monoisotopic Mass: 294.02297628
• SMILES: c1(c(cc(s1)c1ccccc1)C(=O)N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(cc1C(=O)N)c1ccccc1
• InChI: InChI=1S/C13H11ClN2O2S/c14-7-11(17)16-13-9(12(15)18)6-10(19-13)8-4-2-1-3-5-8/h1-6H,7H2,(H2,15,18)(H,16,17)
• InChIKey: ZOSCXRZFEXJXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-5-phenylthiophene-3-carboxamide
• IUPAC Traditional name: 2-(2-chloroacetamido)-5-phenylthiophene-3-carboxamide
• Synonyms: 2-(2-Chloro-acetylamino)-5-phenyl-thiophene-3-carboxylic acid amide

Database IDs

• MDL Number: MFCD03988755
• PubChem SID: 164287113
• PubChem CID: 2435375

CALCULATED PROPERTIES

• Acid pKa: 10.108339
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8392994
• LogD (pH = 7.4): 2.838503
• Log P: 2.8393097
• Molar Refractivity: 75.9386 cm^3
• Polarizability: 29.507685 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%