ethyl 2-amino-5-benzylthiophene-3-carboxylate

• ChemBase ID: 26652
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c1(c(sc(c1)Cc1ccccc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(sc1N)Cc1ccccc1
• InChI: InChI=1S/C14H15NO2S/c1-2-17-14(16)12-9-11(18-13(12)15)8-10-6-4-3-5-7-10/h3-7,9H,2,8,15H2,1H3
• InChIKey: HKAKABKUKJASLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-benzylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-benzylthiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-5-benzylthiophene-3-carboxylate

Database IDs

• CAS Number: 216686-60-1
• MDL Number: MFCD01993630
• PubChem SID: 160989959
• PubChem CID: 3792137

CALCULATED PROPERTIES

• Acid pKa: 18.242554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3252764
• LogD (pH = 7.4): 4.3252764
• Log P: 4.3252764
• Molar Refractivity: 73.4733 cm^3
• Polarizability: 27.750788 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