N-(4-amino-2,6-dichlorophenyl)thiophene-3-carboxamide

• ChemBase ID: 276242
• Molecular Formular: C11H8Cl2N2OS
• Molecular Mass: 287.16502
• Monoisotopic Mass: 285.97343925
• SMILES: c1(NC(=O)c2cscc2)c(cc(cc1Cl)N)Cl
• Canonical SMILES: Nc1cc(Cl)c(c(c1)Cl)NC(=O)c1cscc1
• InChI: InChI=1S/C11H8Cl2N2OS/c12-8-3-7(14)4-9(13)10(8)15-11(16)6-1-2-17-5-6/h1-5H,14H2,(H,15,16)
• InChIKey: CNRKJWWBOCRPQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2,6-dichlorophenyl)thiophene-3-carboxamide
• IUPAC Traditional name: N-(4-amino-2,6-dichlorophenyl)thiophene-3-carboxamide
• Synonyms: N-(4-amino-2,6-dichlorophenyl)thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD09049103
• PubChem SID: 164332152
• PubChem CID: 16776657

CALCULATED PROPERTIES

• Acid pKa: 9.694437
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2241836
• LogD (pH = 7.4): 3.2226393
• Log P: 3.224736
• Molar Refractivity: 73.0073 cm^3
• Polarizability: 26.610212 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 1.343

Product Information

• Purity: 95%