2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]acetamide

• ChemBase ID: 251638
• Molecular Formular: C18H19ClN2O3S
• Molecular Mass: 378.87306
• Monoisotopic Mass: 378.08049116
• SMILES: c1(c(sc(c1C)c1ccccc1)NC(=O)CCl)C(=O)N1CCOCC1
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)N1CCOCC1)C)c1ccccc1
• InChI: InChI=1S/C18H19ClN2O3S/c1-12-15(18(23)21-7-9-24-10-8-21)17(20-14(22)11-19)25-16(12)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,20,22)
• InChIKey: ZZAHXZVBGVXCPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]acetamide
• Synonyms: 2-chloro-N-[4-methyl-3-(morpholin-4-ylcarbonyl)-5-phenylthien-2-yl]acetamide

Database IDs

• MDL Number: MFCD08444139
• PubChem SID: 164307548
• PubChem CID: 9291130

CALCULATED PROPERTIES

• Acid pKa: 10.097083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5815723
• LogD (pH = 7.4): 3.5807548
• Log P: 3.5815828
• Molar Refractivity: 99.8477 cm^3
• Polarizability: 38.59765 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.958

Product Information

• Purity: 95%