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

• ChemBase ID: 72362
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: c1(c(c2c(s1)CCC2)C#N)NC(=O)C(Cl)C
• Canonical SMILES: N#Cc1c(NC(=O)C(Cl)C)sc2c1CCC2
• InChI: InChI=1S/C11H11ClN2OS/c1-6(12)10(15)14-11-8(5-13)7-3-2-4-9(7)16-11/h6H,2-4H2,1H3,(H,14,15)
• InChIKey: ZTJHJVCUUHUHIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11643896
• PubChem SID: 162037369
• PubChem CID: 43132156

CALCULATED PROPERTIES

• Acid pKa: 10.17762
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2597146
• LogD (pH = 7.4): 3.2590353
• Log P: 3.2597234
• Molar Refractivity: 64.9747 cm^3
• Polarizability: 24.093733 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 2.387

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%