N-{4-[(1,1-dioxo-4,5-dihydro-1λ6-thiophen-3-yl)amino]phenyl}acetamide

• ChemBase ID: 235795
• Molecular Formular: C12H14N2O3S
• Molecular Mass: 266.31616
• Monoisotopic Mass: 266.07251332
• SMILES: S1(=O)(=O)C=C(Nc2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)NC1=CS(=O)(=O)CC1
• InChI: InChI=1S/C12H14N2O3S/c1-9(15)13-10-2-4-11(5-3-10)14-12-6-7-18(16,17)8-12/h2-5,8,14H,6-7H2,1H3,(H,13,15)
• InChIKey: GFSCZXZJGILOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1,1-dioxo-4,5-dihydro-1λ^6-thiophen-3-yl)amino]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(1,1-dioxo-4,5-dihydro-1λ^6-thiophen-3-yl)amino]phenyl}acetamide
• Synonyms: N-{4-[(1,1-dioxo-4,5-dihydro-1$l^{6}-thiophen-3-yl)amino]phenyl}acetamide

Database IDs

• MDL Number: MFCD22196451
• PubChem SID: 164291705
• PubChem CID: 71755580

CALCULATED PROPERTIES

• Acid pKa: 13.106751
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.73086864
• LogD (pH = 7.4): -0.7308695
• Log P: -0.73086864
• Molar Refractivity: 72.7847 cm^3
• Polarizability: 26.945518 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0040

Product Information

• Purity: 95%