2-(2-chloroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 62550
• Molecular Formular: C11H13ClN2O2S
• Molecular Mass: 272.75112
• Monoisotopic Mass: 272.03862635
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)N)CCCC2
• InChI: InChI=1S/C11H13ClN2O2S/c12-5-8(15)14-11-9(10(13)16)6-3-1-2-4-7(6)17-11/h1-5H2,(H2,13,16)(H,14,15)
• InChIKey: XRKRPMKJSPGFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-(2-chloroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-(2-Chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide

Database IDs

• CAS Number: 20886-87-7
• MDL Number: MFCD00226747
• PubChem SID: 162028289
• PubChem CID: 699491

CALCULATED PROPERTIES

• Acid pKa: 10.189708
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7800634
• LogD (pH = 7.4): 2.7794027
• Log P: 2.7800717
• Molar Refractivity: 68.4386 cm^3
• Polarizability: 25.159489 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 238°C
• Hydrophobicity(logP): 2.298

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%