3-chloro-N-[phenyl(thiophen-2-yl)methyl]propanamide

• ChemBase ID: 252751
• Molecular Formular: C14H14ClNOS
• Molecular Mass: 279.78506
• Monoisotopic Mass: 279.04846275
• SMILES: c1(C(NC(=O)CCCl)c2ccccc2)sccc1
• Canonical SMILES: ClCCC(=O)NC(c1cccs1)c1ccccc1
• InChI: InChI=1S/C14H14ClNOS/c15-9-8-13(17)16-14(12-7-4-10-18-12)11-5-2-1-3-6-11/h1-7,10,14H,8-9H2,(H,16,17)
• InChIKey: ABDSLCVYKYKTOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[phenyl(thiophen-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-chloro-N-[phenyl(thiophen-2-yl)methyl]propanamide
• Synonyms: 3-chloro-N-[phenyl(thien-2-yl)methyl]propanamide

Database IDs

• MDL Number: MFCD10686658
• PubChem SID: 164308661
• PubChem CID: 42929453

CALCULATED PROPERTIES

• Acid pKa: 11.505588
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3893385
• LogD (pH = 7.4): 3.3893087
• Log P: 3.389339
• Molar Refractivity: 74.6005 cm^3
• Polarizability: 28.966715 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.536

Product Information

• Purity: 95%