3-chloro-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-phenylpropanamide

• ChemBase ID: 235632
• Molecular Formular: C13H14ClNO3S
• Molecular Mass: 299.77316
• Monoisotopic Mass: 299.03829199
• SMILES: S1(=O)(=O)CC(C=C1)N(C(=O)CCCl)c1ccccc1
• Canonical SMILES: ClCCC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H14ClNO3S/c14-8-6-13(16)15(11-4-2-1-3-5-11)12-7-9-19(17,18)10-12/h1-5,7,9,12H,6,8,10H2
• InChIKey: PKAXNCLSPDKJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08443680
• PubChem SID: 164291542
• PubChem CID: 16461950

CALCULATED PROPERTIES

• Acid pKa: 14.656145
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.94562715
• LogD (pH = 7.4): 0.94562715
• Log P: 0.94562715
• Molar Refractivity: 73.9506 cm^3
• Polarizability: 29.491943 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.469

Product Information

• Purity: 95%