2-chloro-N-ethyl-N-{[(thiophen-2-ylmethyl)carbamoyl]methyl}acetamide

• ChemBase ID: 251385
• Molecular Formular: C11H15ClN2O2S
• Molecular Mass: 274.767
• Monoisotopic Mass: 274.05427641
• SMILES: C(=O)(N(CC(=O)NCc1sccc1)CC)CCl
• Canonical SMILES: CCN(C(=O)CCl)CC(=O)NCc1cccs1
• InChI: InChI=1S/C11H15ClN2O2S/c1-2-14(11(16)6-12)8-10(15)13-7-9-4-3-5-17-9/h3-5H,2,6-8H2,1H3,(H,13,15)
• InChIKey: IWMHRSUQUFCOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-ethyl-N-{[(thiophen-2-ylmethyl)carbamoyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-ethyl-N-{[(thiophen-2-ylmethyl)carbamoyl]methyl}acetamide
• Synonyms: 2-chloro-N-ethyl-N-{2-oxo-2-[(thien-2-ylmethyl)amino]ethyl}acetamide

Database IDs

• MDL Number: MFCD07690493
• PubChem SID: 164307295
• PubChem CID: 7131773

CALCULATED PROPERTIES

• Acid pKa: 13.556791
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8432868
• LogD (pH = 7.4): 0.8432866
• Log P: 0.8432868
• Molar Refractivity: 68.0671 cm^3
• Polarizability: 26.212582 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.454

Product Information

• Purity: 95%