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

• ChemBase ID: 258521
• Molecular Formular: C11H9FN2OS
• Molecular Mass: 236.2653632
• Monoisotopic Mass: 236.04196214
• SMILES: c1(C(=O)Nc2cc(N)ccc2F)cscc1
• Canonical SMILES: Nc1ccc(c(c1)NC(=O)c1ccsc1)F
• InChI: InChI=1S/C11H9FN2OS/c12-9-2-1-8(13)5-10(9)14-11(15)7-3-4-16-6-7/h1-6H,13H2,(H,14,15)
• InChIKey: ZNLCCTOKPVCZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046214
• PubChem SID: 164314431
• PubChem CID: 16773844

CALCULATED PROPERTIES

• Acid pKa: 10.292832
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1560621
• LogD (pH = 7.4): 2.1587741
• Log P: 2.1593485
• Molar Refractivity: 63.6141 cm^3
• Polarizability: 22.468897 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.957

Product Information

• Purity: 95%