ethyl 2-amino-4-(4-butylphenyl)-5-methylthiophene-3-carboxylate

• ChemBase ID: 26475
• Molecular Formular: C18H23NO2S
• Molecular Mass: 317.44572
• Monoisotopic Mass: 317.14494998
• SMILES: c1(c(sc(c1c1ccc(cc1)CCCC)C)N)C(=O)OCC
• Canonical SMILES: CCCCc1ccc(cc1)c1c(C)sc(c1C(=O)OCC)N
• InChI: InChI=1S/C18H23NO2S/c1-4-6-7-13-8-10-14(11-9-13)15-12(3)22-17(19)16(15)18(20)21-5-2/h8-11H,4-7,19H2,1-3H3
• InChIKey: WSJQPBAXQDSRKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(4-butylphenyl)-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(4-butylphenyl)-5-methylthiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-(4-butylphenyl)-5-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01922196
• PubChem SID: 160989782
• PubChem CID: 3549202

CALCULATED PROPERTIES

• Acid pKa: 18.509138
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.241256
• LogD (pH = 7.4): 6.241256
• Log P: 6.241256
• Molar Refractivity: 92.8347 cm^3
• Polarizability: 36.393757 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false