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

• ChemBase ID: 58384
• Molecular Formular: C13H17NO3S
• Molecular Mass: 267.34398
• Monoisotopic Mass: 267.09291441
• SMILES: C1CCc2c(C1)c(c(s2)NC(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C)sc2c1CCCC2
• InChI: InChI=1S/C13H17NO3S/c1-3-17-13(16)11-9-6-4-5-7-10(9)18-12(11)14-8(2)15/h3-7H2,1-2H3,(H,14,15)
• InChIKey: MYGDFSFTVVUJHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Ethyl 2-(acetylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate; ethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• CAS Number: 5919-29-9
• MDL Number: MFCD00087275
• PubChem SID: 162063147
• PubChem CID: 98682

CALCULATED PROPERTIES

• Acid pKa: 10.348253
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7523668
• LogD (pH = 7.4): 3.751908
• Log P: 3.7523727
• Molar Refractivity: 71.3809 cm^3
• Polarizability: 26.680382 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.434

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%