2-[4-(thiophene-2-carbonyl)phenyl](3,3,3-2H3)propanoic acid

• ChemBase ID: 178037
• Molecular Formular: C14H12O3S
• Molecular Mass: 260.30828
• Monoisotopic Mass: 260.05071524
• SMILES: c1(ccc(cc1)C(C)C(=O)O)C(=O)c1sccc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)C(=O)c1cccs1)C
• InChI: InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)
• InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(thiophene-2-carbonyl)phenyl](3,3,3-^2H₃)propanoic acid
• IUPAC Traditional name: 2-[4-(thiophene-2-carbonyl)phenyl](3,3,3-^2H₃)propanoic acid
• Synonyms: Srendam-d3; Sulprotin-d3; Supranol-d3; Suprocil-d3; Suprol-d3; Topalgic-d3; Suprofen-d3; α-(Methyl-d3)-4-(2-thienylcarbonyl)benzeneacetic Acid; p-(2-Thenoyl)hydratropic-d3 Acid; Sutoprofen-d3; R-25061-d3; Masterfen-d3

Database IDs

• PubChem SID: 164233947
• PubChem CID: 45040452

CALCULATED PROPERTIES

• Acid pKa: 4.011917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0281713
• LogD (pH = 7.4): 0.37402022
• Log P: 3.5262148
• Molar Refractivity: 69.4055 cm^3
• Polarizability: 26.688993 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform. Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 122-124°C

Safety Information

• Storage Warning: Light Sensitive

DETAILS

Toronto Research Chemicals - S840002

Prostaglandin biosynthesis inhibitor. Analgesic.

REFERENCES

• Niemegeers, C.J.E., et al.: Arzneim.-Forsch., 25, 1537 (1975)