2-(2-chloroacetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide

• ChemBase ID: 30362
• Molecular Formular: C10H11ClN2O2S
• Molecular Mass: 258.72454
• Monoisotopic Mass: 258.02297628
• SMILES: c1(c(c2c(s1)CCC2)C(=O)N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)N)CCC2
• InChI: InChI=1S/C10H11ClN2O2S/c11-4-7(14)13-10-8(9(12)15)5-2-1-3-6(5)16-10/h1-4H2,(H2,12,15)(H,13,14)
• InChIKey: ALPHKUSWEDXBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• IUPAC Traditional name: 2-(2-chloroacetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• Synonyms: 2-(2-Chloro-acetylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid amide

Database IDs

• MDL Number: MFCD00729557
• PubChem SID: 160993669
• PubChem CID: 3518628

CALCULATED PROPERTIES

• Acid pKa: 10.189381
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3354948
• LogD (pH = 7.4): 2.3348336
• Log P: 2.335503
• Molar Refractivity: 63.8376 cm^3
• Polarizability: 23.342539 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.739

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%