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

• ChemBase ID: 266851
• Molecular Formular: C14H13ClN2O2S
• Molecular Mass: 308.78322
• Monoisotopic Mass: 308.03862635
• SMILES: C(=O)(c1sccc1)Nc1ccc(NC(=O)C(Cl)C)cc1
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1)NC(=O)c1cccs1
• InChI: InChI=1S/C14H13ClN2O2S/c1-9(15)13(18)16-10-4-6-11(7-5-10)17-14(19)12-3-2-8-20-12/h2-9H,1H3,(H,16,18)(H,17,19)
• InChIKey: FQQWGHGXXLNTOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040074
• PubChem SID: 164322761
• PubChem CID: 47002846

CALCULATED PROPERTIES

• Acid pKa: 10.840697
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3218286
• LogD (pH = 7.4): 3.3216808
• Log P: 3.3218305
• Molar Refractivity: 82.5915 cm^3
• Polarizability: 30.206858 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 2.649

Product Information

• Purity: 95%