2-{4-[(2,6-dichlorophenyl)amino](2H2)thiophen-3-yl}(1-13C,2H2)acetic acid

• ChemBase ID: 167969
• Molecular Formular: C12H9Cl2NO2S
• Molecular Mass: 303.16901484
• Monoisotopic Mass: 301.97645973
• SMILES: N(c1cscc1C[13C](=O)O)c1c(cccc1Cl)Cl
• Canonical SMILES: O[13C](=O)Cc1cscc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C12H9Cl2NO2S/c13-8-2-1-3-9(14)12(8)15-10-6-18-5-7(10)4-11(16)17/h1-3,5-6,15H,4H2,(H,16,17)/i11+1
• InChIKey: AELILMBZWCGOSB-KHWBWMQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2,6-dichlorophenyl)amino](^2H₂)thiophen-3-yl}(1-^1^3C,^2H₂)acetic acid
• IUPAC Traditional name: {4-[(2,6-dichlorophenyl)amino](^2H₂)thiophen-3-yl}(^1^3C,^2H₂)acetic acid
• Synonyms: 4-[(2,6-Dichlorophenyl)amino]-3-thiopheneacetic Acid-13C,d3; 4-(2,6-Dichloroanilino)-3-thiopheneacetic Acid-13C,d3; Telzenac-13C,d3; [4-(2,6-Dichlorophenylamino)thiophen-3-yl]acetic Acid-13C,d3; Eltenac-13C,d3

Database IDs

• PubChem SID: 162262102
• PubChem CID: 71316313

CALCULATED PROPERTIES

• Acid pKa: 4.4519305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.955577
• LogD (pH = 7.4): 1.1920143
• Log P: 4.039451
• Molar Refractivity: 72.5672 cm^3
• Polarizability: 27.762722 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E507002

Labelled Eltenac (E507000). A nonsteroidal anti-inflammatory drug.

REFERENCES

• Allen, A., et al.: Gut, 21, 249 (1980)
• Tobin, T., et al.: J. Vet. Pharmacol. Therap., 9, 1 (1980)