propyl 2-amino-4-(4-tert-butylphenyl)-5-methylthiophene-3-carboxylate

• ChemBase ID: 26484
• Molecular Formular: C19H25NO2S
• Molecular Mass: 331.4723
• Monoisotopic Mass: 331.16060005
• SMILES: c1(c(sc(c1c1ccc(C(C)(C)C)cc1)C)N)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1c(N)sc(c1c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C19H25NO2S/c1-6-11-22-18(21)16-15(12(2)23-17(16)20)13-7-9-14(10-8-13)19(3,4)5/h7-10H,6,11,20H2,1-5H3
• InChIKey: FLMWNSHUNUHIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-amino-4-(4-tert-butylphenyl)-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: propyl 2-amino-4-(4-tert-butylphenyl)-5-methylthiophene-3-carboxylate
• Synonyms: Propyl 2-amino-4-(4-tert-butylphenyl)-5-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD02090964
• PubChem SID: 160989791
• PubChem CID: 25218936

CALCULATED PROPERTIES

• Acid pKa: 18.508207
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.4617076
• LogD (pH = 7.4): 6.4617076
• Log P: 6.4617076
• Molar Refractivity: 97.1804 cm^3
• Polarizability: 38.237103 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false