2-amino-5-benzyl-4-methylthiophene-3-carboxamide

• ChemBase ID: 21527
• Molecular Formular: C13H14N2OS
• Molecular Mass: 246.32806
• Monoisotopic Mass: 246.08268408
• SMILES: c1(c(sc(c1C)Cc1ccccc1)N)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)sc(c1C)Cc1ccccc1
• InChI: InChI=1S/C13H14N2OS/c1-8-10(7-9-5-3-2-4-6-9)17-13(15)11(8)12(14)16/h2-6H,7,15H2,1H3,(H2,14,16)
• InChIKey: SVRNCQRVCHVFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-benzyl-4-methylthiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-5-benzyl-4-methylthiophene-3-carboxamide
• Synonyms: 2-Amino-5-benzyl-4-methyl-3-thiophenecarboxamide

Database IDs

• CAS Number: 57243-81-9
• MDL Number: MFCD01445240
• PubChem SID: 160984834
• PubChem CID: 722048

CALCULATED PROPERTIES

• Acid pKa: 15.341304
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3290527
• LogD (pH = 7.4): 3.329053
• Log P: 3.329053
• Molar Refractivity: 70.819 cm^3
• Polarizability: 26.072325 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false