ethyl 2-amino-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 14042
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: c1(c2c(sc1N)C(=O)CCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCCC2=O
• InChI: InChI=1S/C11H13NO3S/c1-2-15-11(14)8-6-4-3-5-7(13)9(6)16-10(8)12/h2-5,12H2,1H3
• InChIKey: KHNVFGZAADIYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD00459036
• PubChem SID: 160977349
• PubChem CID: 2829045

CALCULATED PROPERTIES

• Acid pKa: 15.730113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.541361
• LogD (pH = 7.4): 2.541361
• Log P: 2.541361
• Molar Refractivity: 61.8508 cm^3
• Polarizability: 23.177626 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false