ethyl 2-amino-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate

• ChemBase ID: 76621
• Molecular Formular: C14H20N2O3S
• Molecular Mass: 296.3852
• Monoisotopic Mass: 296.11946351
• SMILES: s1c(c(c(c1N)C(=O)OCC)C)C(=O)N1CCCCC1
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)N1CCCCC1
• InChI: InChI=1S/C14H20N2O3S/c1-3-19-14(18)10-9(2)11(20-12(10)15)13(17)16-7-5-4-6-8-16/h3-8,15H2,1-2H3
• InChIKey: WXWBQJRIFVEWGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-methyl-5-(piperidin-1-ylcarbonyl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD00717800
• PubChem SID: 162041525
• PubChem CID: 698635

CALCULATED PROPERTIES

• Acid pKa: 16.529068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.895262
• LogD (pH = 7.4): 2.895262
• Log P: 2.895262
• Molar Refractivity: 79.6371 cm^3
• Polarizability: 29.552818 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant