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

• ChemBase ID: 26245
• Molecular Formular: C12H11FN2OS
• Molecular Mass: 250.2919432
• Monoisotopic Mass: 250.0576122
• SMILES: c1(c(sc(c1c1ccc(cc1)F)C)N)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)c1c(C)sc(c1C(=O)N)N
• InChI: InChI=1S/C12H11FN2OS/c1-6-9(7-2-4-8(13)5-3-7)10(11(14)16)12(15)17-6/h2-5H,15H2,1H3,(H2,14,16)
• InChIKey: AKGFOISNKXDMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02854940
• PubChem SID: 160989552
• PubChem CID: 616219

CALCULATED PROPERTIES

• Acid pKa: 15.670145
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0271862
• LogD (pH = 7.4): 3.0271862
• Log P: 3.0271862
• Molar Refractivity: 66.5114 cm^3
• Polarizability: 25.329826 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false