2-amino-N-(2-fluorophenyl)thiophene-3-carboxamide

• ChemBase ID: 26761
• Molecular Formular: C11H9FN2OS
• Molecular Mass: 236.2653632
• Monoisotopic Mass: 236.04196214
• SMILES: c1(C(=O)Nc2c(F)cccc2)c(scc1)N
• Canonical SMILES: Fc1ccccc1NC(=O)c1ccsc1N
• InChI: InChI=1S/C11H9FN2OS/c12-8-3-1-2-4-9(8)14-11(15)7-5-6-16-10(7)13/h1-6H,13H2,(H,14,15)
• InChIKey: SCJDSQKLUAMCRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03946006
• PubChem SID: 160990068
• PubChem CID: 3312701

CALCULATED PROPERTIES

• Acid pKa: 9.71095
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9753177
• LogD (pH = 7.4): 2.973333
• Log P: 2.9753444
• Molar Refractivity: 62.774 cm^3
• Polarizability: 22.462677 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