2-(5-benzoylthiophen-2-yl)propanoic acid

• ChemBase编号: 1377
• 分子式: C14H12O3S
• 平均质量: 260.30828
• 单一同位素质量: 260.05071524
• SMILES: s1c(C(C)C(=O)O)ccc1C(=O)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccc(s1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)
• InChIKey: GUHPRPJDBZHYCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-benzoylthiophen-2-yl)propanoic acid
• IUPAC传统名: tiaprofenic acid
• 商标名: Apo-Tiaprofenic Tablets; Dom-tiaprofenic; Novo-Tiaprofenic; Nu-Tiaprofenic; PMS-tiaprofenic; Surgam; Surgam SR; Tiaprofenic-200 - Tab; Tiaprofenic-300 - Tab
• 别名: Surgam; Tiaprofen; α-(5-Benzoyl-2-thienyl)propionic Acid; 5-Benzoyl-α-methyl-2-thiopheneacetic Acid; (RS)-Tiaprofenic Acid; (±)-Tiaprofenic Acid; FC 3001; RU 15060; Suralgan; 2-(5-Benzyl-2-thienyl)propionsaeure; 5-Benzoyl-alpha-methyl-2-thiopheneacetic acid; Acide tiaprofenique [inn-french]; Acido tiaprofenico [inn-spanish]; Acidum tiaprofenicum [inn-latin]; Tiaprofensaeure; Tiaprofenic acid

登记号

• CAS号: 33005-95-7
• PubChem SID: 46504590; 160964837
• PubChem CID: 5468

理论计算性质

JChem

• Acid pKa: 4.0343056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1820798
• LogD (pH = 7.4): 0.51959074
• Log P: 3.6586542
• 摩尔折射率: 69.1896 cm^3
• 极化性: 26.692451 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.22
• LOG S: -3.91
• 溶解度: 3.24e-02 g/l

详细说明

DrugBank - DB01600

• Drug Groups: approved
• Description: Tiaprofenic acid is a non-steroidal anti-inflammatory drug of the arylpropionic acid (profen) class, used to treat pain, especially arthritic pain.
• Indication: Tiaprofenic acid is used to treat pain, especially arthritic pain.
• Pharmacology: Tiaprofenic acid is a non-steroidal anti-inflammatory drug of the arylpropionic acid (profen) class, used to treat pain, especially arthritic pain. The typical adult dose is 300mg twice daily. It is not recommended in children.
• Affected Organisms: Humans and other mammals
• Biotransformation: Hepatic (10%). Sparingly metabolised in the liver to two inactive metabolites.
• Absorption: Bioavailability is 90% following oral administration.
• Half Life: 1.5-2.5 hours
• External Links: Wikipedia

Toronto Research Chemicals - T437000

Tiaprofenic acid is a non-steroidal anti-inflammatory drug.

参考文献

• Clemence, F., et al.: Eur. J. Med. Chem., 9, 390 (1974)
• Sorkin, E.M., et al.: Drugs, 29, 208 (1974)
• Arrell, D., et al.: Clin. Pharmacol. Ther., 88, 120 (1974)