3-amino-5-(4-fluorophenyl)thiophene-2-carboxamide

• ChemBase ID: 94008
• Molecular Formular: C11H9FN2OS
• Molecular Mass: 236.2653632
• Monoisotopic Mass: 236.04196214
• SMILES: s1c(c(cc1c1ccc(cc1)F)N)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)c1cc(c(s1)C(=O)N)N
• InChI: InChI=1S/C11H9FN2OS/c12-7-3-1-6(2-4-7)9-5-8(13)10(16-9)11(14)15/h1-5H,13H2,(H2,14,15)
• InChIKey: VRUAXQODZDRLMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(4-fluorophenyl)thiophene-2-carboxamide
• IUPAC Traditional name: 3-amino-5-(4-fluorophenyl)thiophene-2-carboxamide
• Synonyms: 3-Amino-5-(4-fluorophenyl)thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD00277425
• PubChem SID: 162080663
• PubChem CID: 2782903

CALCULATED PROPERTIES

• Acid pKa: 15.34895
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3444748
• LogD (pH = 7.4): 2.344475
• Log P: 2.344475
• Molar Refractivity: 61.8634 cm^3
• Polarizability: 23.570805 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant