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

• ChemBase ID: 91869
• Molecular Formular: C15H18N2OS
• Molecular Mass: 274.38122
• Monoisotopic Mass: 274.11398421
• SMILES: s1c(c(cc1c1ccc(cc1)C(C)(C)C)N)C(=O)N
• Canonical SMILES: NC(=O)c1sc(cc1N)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H18N2OS/c1-15(2,3)10-6-4-9(5-7-10)12-8-11(16)13(19-12)14(17)18/h4-8H,16H2,1-3H3,(H2,17,18)
• InChIKey: OGIKEMGUAQEZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 306935-13-7
• MDL Number: MFCD02179918
• PubChem SID: 162078567
• PubChem CID: 2735292

CALCULATED PROPERTIES

• Acid pKa: 15.348241
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7468293
• LogD (pH = 7.4): 3.7468293
• Log P: 3.7468293
• Molar Refractivity: 80.3129 cm^3
• Polarizability: 31.189013 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257-259°C

Safety Information

• Storage Warning: Irritant