N-(5-amino-2-chlorophenyl)thiophene-2-carboxamide

• ChemBase ID: 45391
• Molecular Formular: C11H9ClN2OS
• Molecular Mass: 252.71996
• Monoisotopic Mass: 252.0124116
• SMILES: C(=O)(Nc1cc(N)ccc1Cl)c1sccc1
• Canonical SMILES: Nc1ccc(c(c1)NC(=O)c1cccs1)Cl
• InChI: InChI=1S/C11H9ClN2OS/c12-8-4-3-7(13)6-9(8)14-11(15)10-2-1-5-16-10/h1-6H,13H2,(H,14,15)
• InChIKey: XPIPBMWMAQCEHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-chlorophenyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(5-amino-2-chlorophenyl)thiophene-2-carboxamide
• Synonyms: N-(5-Amino-2-chlorophenyl)-2-thiophenecarboxamide

Database IDs

• MDL Number: MFCD02258057
• PubChem SID: 162050154
• PubChem CID: 655790

CALCULATED PROPERTIES

• Acid pKa: 10.574708
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7513826
• LogD (pH = 7.4): 2.7528315
• Log P: 2.7531307
• Molar Refractivity: 67.9866 cm^3
• Polarizability: 24.655527 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false