2-chloro-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-(4-methoxyphenyl)acetamide

• ChemBase ID: 235630
• Molecular Formular: C13H14ClNO4S
• Molecular Mass: 315.77256
• Monoisotopic Mass: 315.03320661
• SMILES: S1(=O)(=O)CC(C=C1)N(C(=O)CCl)c1ccc(cc1)OC
• Canonical SMILES: ClCC(=O)N(c1ccc(cc1)OC)C1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H14ClNO4S/c1-19-12-4-2-10(3-5-12)15(13(16)8-14)11-6-7-20(17,18)9-11/h2-7,11H,8-9H2,1H3
• InChIKey: SLCZGKUNIAXUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-(4-methoxyphenyl)acetamide
• Synonyms: 2-chloro-N-(1,1-dioxo-2,3-dihydro-1$l^{6}-thiophen-3-yl)-N-(4-methoxyphenyl)acetamide

Database IDs

• MDL Number: MFCD22196419
• PubChem SID: 164291540
• PubChem CID: 46398671

CALCULATED PROPERTIES

• Acid pKa: 14.652034
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5509432
• LogD (pH = 7.4): 0.55094314
• Log P: 0.5509432
• Molar Refractivity: 75.7144 cm^3
• Polarizability: 30.213913 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.41

Product Information

• Purity: 95%