2-chloro-N-[3-cyano-4,5-bis(thiophen-2-yl)furan-2-yl]acetamide

• ChemBase ID: 229416
• Molecular Formular: C15H9ClN2O2S2
• Molecular Mass: 348.82716
• Monoisotopic Mass: 347.97939722
• SMILES: c1(c(c(c(o1)c1sccc1)c1sccc1)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1oc(c(c1C#N)c1cccs1)c1cccs1
• InChI: InChI=1S/C15H9ClN2O2S2/c16-7-12(19)18-15-9(8-17)13(10-3-1-5-21-10)14(20-15)11-4-2-6-22-11/h1-6H,7H2,(H,18,19)
• InChIKey: JBBFTASYEYCWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-cyano-4,5-bis(thiophen-2-yl)furan-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-cyano-4,5-bis(thiophen-2-yl)furan-2-yl]acetamide
• Synonyms: 2-Chloro-N-(3-cyano-4,5-di-thiophen-2-yl-furan-2-yl)-acetamide

Database IDs

• MDL Number: MFCD03966876
• PubChem SID: 164285326
• PubChem CID: 2392283

CALCULATED PROPERTIES

• Acid pKa: 9.134766
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.602585
• LogD (pH = 7.4): 3.595153
• Log P: 3.6026807
• Molar Refractivity: 87.0922 cm^3
• Polarizability: 34.988514 Å^3
• Polar Surface Area: 66.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.404

Product Information

• Purity: 95%