2-chloro-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}acetamide

• ChemBase ID: 229228
• Molecular Formular: C10H9ClN2OS
• Molecular Mass: 240.70926
• Monoisotopic Mass: 240.0124116
• SMILES: c1(c(c2c(s1)CCC2)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C#N)CCC2
• InChI: InChI=1S/C10H9ClN2OS/c11-4-9(14)13-10-7(5-12)6-2-1-3-8(6)15-10/h1-4H2,(H,13,14)
• InChIKey: IFPYPHZLEFBRSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}acetamide
• Synonyms: 2-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-acetamide

Database IDs

• MDL Number: MFCD00454946
• PubChem SID: 164285138
• PubChem CID: 3568544

CALCULATED PROPERTIES

• Acid pKa: 10.229486
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6909513
• LogD (pH = 7.4): 2.6903484
• Log P: 2.690959
• Molar Refractivity: 60.4808 cm^3
• Polarizability: 22.269949 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.858

Product Information

• Purity: 95%