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

• ChemBase ID: 252744
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: c1(c(c2c(s1)CCC2)C#N)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1sc2c(c1C#N)CCC2
• InChI: InChI=1S/C11H11ClN2OS/c12-5-4-10(15)14-11-8(6-13)7-2-1-3-9(7)16-11/h1-5H2,(H,14,15)
• InChIKey: JIYBSBGFFWPWSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03975429
• PubChem SID: 164308654
• PubChem CID: 3496101

CALCULATED PROPERTIES

• Acid pKa: 10.485924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9279675
• LogD (pH = 7.4): 2.9276333
• Log P: 2.9279718
• Molar Refractivity: 65.1802 cm^3
• Polarizability: 24.090302 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.837

Product Information

• Purity: 95%