2-amino-5-methyl-4-(4-methylphenyl)thiophene-3-carboxamide

• ChemBase ID: 26533
• Molecular Formular: C13H14N2OS
• Molecular Mass: 246.32806
• Monoisotopic Mass: 246.08268408
• SMILES: c1(c(sc(c1c1ccc(cc1)C)C)N)C(=O)N
• Canonical SMILES: Cc1ccc(cc1)c1c(C)sc(c1C(=O)N)N
• InChI: InChI=1S/C13H14N2OS/c1-7-3-5-9(6-4-7)10-8(2)17-13(15)11(10)12(14)16/h3-6H,15H2,1-2H3,(H2,14,16)
• InChIKey: CIWIUBJZKACEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 438194-93-5
• MDL Number: MFCD02612111
• PubChem SID: 160989840
• PubChem CID: 3714164

CALCULATED PROPERTIES

• Acid pKa: 15.671927
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3979056
• LogD (pH = 7.4): 3.3979056
• Log P: 3.3979056
• Molar Refractivity: 71.3362 cm^3
• Polarizability: 27.424517 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