4-(4-chlorophenyl)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)butanamide

• ChemBase ID: 830886
• Molecular Formular: C14H16ClNO3S
• Molecular Mass: 313.79974
• Monoisotopic Mass: 313.05394206
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C14H16ClNO3S/c15-12-6-4-11(5-7-12)2-1-3-14(17)16-13-8-9-20(18,19)10-13/h4-9,13H,1-3,10H2,(H,16,17)
• InChIKey: SVODNVOLQQIZHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)butanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)butanamide
• Synonyms: 4-(4-chlorophenyl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.049648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6171578
• LogD (pH = 7.4): 1.6171571
• Log P: 1.6171579
• Molar Refractivity: 78.5524 cm^3
• Polarizability: 31.378395 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.33
• LOG S: -2.62
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5