1-[3-amino-5-(4-tert-butylphenyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 91865
• Molecular Formular: C16H19NOS
• Molecular Mass: 273.39316
• Monoisotopic Mass: 273.11873523
• SMILES: s1c(c(cc1c1ccc(cc1)C(C)(C)C)N)C(=O)C
• Canonical SMILES: CC(=O)c1sc(cc1N)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H19NOS/c1-10(18)15-13(17)9-14(19-15)11-5-7-12(8-6-11)16(2,3)4/h5-9H,17H2,1-4H3
• InChIKey: HOQOBNCJEIGGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-amino-5-(4-tert-butylphenyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-amino-5-(4-tert-butylphenyl)thiophen-2-yl]ethanone
• Synonyms: 2-Acetyl-3-amino-5-(4-tert-butylphenyl)thiophene 97%

Database IDs

• MDL Number: MFCD02179917
• PubChem SID: 162078563
• PubChem CID: 2735230

CALCULATED PROPERTIES

• Acid pKa: 15.530439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4538364
• LogD (pH = 7.4): 4.4538364
• Log P: 4.4538364
• Molar Refractivity: 81.6373 cm^3
• Polarizability: 32.113785 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-181°C

Safety Information

• Storage Warning: Irritant