propyl 2-amino-4-ethyl-5-methylthiophene-3-carboxylate

• ChemBase ID: 26290
• Molecular Formular: C11H17NO2S
• Molecular Mass: 227.32318
• Monoisotopic Mass: 227.09799979
• SMILES: c1(c(sc(c1CC)C)N)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1c(N)sc(c1CC)C
• InChI: InChI=1S/C11H17NO2S/c1-4-6-14-11(13)9-8(5-2)7(3)15-10(9)12/h4-6,12H2,1-3H3
• InChIKey: VDHFCUASJUAIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-amino-4-ethyl-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: propyl 2-amino-4-ethyl-5-methylthiophene-3-carboxylate
• Synonyms: Propyl 2-amino-4-ethyl-5-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD02090933
• PubChem SID: 160989597
• PubChem CID: 25218928

CALCULATED PROPERTIES

• Acid pKa: 18.72767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.227416
• LogD (pH = 7.4): 4.227416
• Log P: 4.227416
• Molar Refractivity: 63.0205 cm^3
• Polarizability: 23.616762 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false