2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

• ChemBase ID: 35153
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)Nc1sc2c(c1C(=O)O)CCCC2
• InChI: InChI=1S/C11H13NO3S/c1-6(13)12-10-9(11(14)15)7-4-2-3-5-8(7)16-10/h2-5H2,1H3,(H,12,13)(H,14,15)
• InChIKey: YQJPHNLITLRBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• IUPAC Traditional name: 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• Synonyms: 2-Acetylamino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid; 2-(Acetylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

Database IDs

• CAS Number: 13130-43-3
• MDL Number: MFCD00228323
• PubChem SID: 160998460
• PubChem CID: 540569

CALCULATED PROPERTIES

• Acid pKa: 3.746303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2956003
• LogD (pH = 7.4): -0.23658681
• Log P: 3.0496707
• Molar Refractivity: 61.8632 cm^3
• Polarizability: 22.787357 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 3.195

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%