2-amino-4-(4-tert-butylphenyl)-5-methylthiophene-3-carboxamide

• ChemBase ID: 26238
• Molecular Formular: C16H20N2OS
• Molecular Mass: 288.4078
• Monoisotopic Mass: 288.12963427
• SMILES: c1(c(sc(c1c1ccc(C(C)(C)C)cc1)C)N)C(=O)N
• Canonical SMILES: Cc1sc(c(c1c1ccc(cc1)C(C)(C)C)C(=O)N)N
• InChI: InChI=1S/C16H20N2OS/c1-9-12(13(14(17)19)15(18)20-9)10-5-7-11(8-6-10)16(2,3)4/h5-8H,18H2,1-4H3,(H2,17,19)
• InChIKey: VRUBXDSBLQGDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 861451-49-2
• MDL Number: MFCD02854937
• PubChem SID: 160989545
• PubChem CID: 3599721

CALCULATED PROPERTIES

• Acid pKa: 15.669834
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.42954
• LogD (pH = 7.4): 4.4295406
• Log P: 4.4295406
• Molar Refractivity: 84.9609 cm^3
• Polarizability: 32.954422 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