Home > Compound List > Compound details
40828-46-4 molecular structure
click picture or here to close

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

ChemBase ID: 748
Molecular Formular: C14H12O3S
Molecular Mass: 260.30828
Monoisotopic Mass: 260.05071524
SMILES and InChIs

SMILES:
s1c(C(=O)c2ccc(C(C)C(=O)O)cc2)ccc1
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

Cite this record

CBID:748 http://www.chembase.cn/molecule-748.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid
IUPAC Traditional name
2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid
suprofen
Brand Name
Maldocil
Masterfen
Profenal
Srendam
Sulproltin
Suprocil
Suprol
Sutoprofen
Topalgic
Synonyms
Suprofene [INN-French]
Suprofenum [INN-Latin]
Suprofen
Profenal
Suprofen (Profenal)
α-Methyl-4-(2-thienylcarbonyl)benzeneacetic Acid
p-(2-Thenoyl)hydratropic Acid
Sutoprofen
R-25061
Masterfen
Srendam
Sulprotin
Supranol
Suprocil
Suprol
Topalgic
CAS Number
40828-46-4
PubChem SID
46508210
160964211
PubChem CID
5359

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 4.011917  H Acceptors
H Donor LogD (pH = 5.5) 2.0281713 
LogD (pH = 7.4) 0.37402022  Log P 3.5262148 
Molar Refractivity 69.4055 cm3 Polarizability 26.688793 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 3.16  LOG S -3.79 
Solubility (Water) 4.22e-02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Ethanol expand Show data source
limited solubility expand Show data source
Methanol, expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
116-118°C expand Show data source
Hydrophobicity(logP)
2.2 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Target
Others expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

DrugBank DrugBank TRC TRC
DrugBank - DB00870 external link
Item Information
Drug Groups approved
Description An ibuprofen-type anti-inflammatory analgesic and antipyretic. It inhibits prostaglandin synthesis and has been proposed as an anti-arthritic. [PubChem]
Indication Used as eye drops to inhibit the miosis (pupil constriction) that may occur during ocular surgery.
Pharmacology Suprofen is a non-steroidal anti-inflammatory analgesic and antipyretic. Ophthalmic anti-inflammatory medicines are used in the eye to lessen problems that can occur during or after some kinds of eye surgery. Sometimes, the pupil of the eye gets smaller during an operation (pupil constriction), making it more difficult for the surgeon to reach some areas of the eye. Suprofen is used to help prevent this.
Toxicity Symptoms of overdose include bleeding in the eye or redness or swelling of the eye or the eyelid, blurred vision or other change in vision, fever or chills, itching or tearing, nausea or vomiting, pain, sensitivity to light, shortness of breath, sticky or matted eyelashes, swelling of face, throbbing pain, tightness in chest, troubled breathing, and wheezing.
Affected Organisms
Humans and other mammals
Biotransformation Primarily hepatic (mainly via cytochrome P450 isozyme 2C9).
Protein Binding 20%
External Links
Wikipedia
Drugs.com
Toronto Research Chemicals - S840000 external link
Prostaglandin biosynthesis inhibitor. Analgesic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Niemegeers, C.J.E., et al.: Arzneim.-Forsch., 25, 1537 (1975)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle