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420849-22-5 molecular structure
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4H,5H-thieno[2,3-c]isoquinolin-5-one

ChemBase ID: 154287
Molecular Formular: C11H7NOS
Molecular Mass: 201.24438
Monoisotopic Mass: 201.02483485
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1ccsc1[nH]c2=O
Canonical SMILES:
O=c1[nH]c2sccc2c2c1cccc2
InChI:
InChI=1S/C11H7NOS/c13-10-8-4-2-1-3-7(8)9-5-6-14-11(9)12-10/h1-6H,(H,12,13)
InChIKey:
LQJVOLSLAFIXSV-UHFFFAOYSA-N

Cite this record

CBID:154287 http://www.chembase.cn/molecule-154287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4H,5H-thieno[2,3-c]isoquinolin-5-one
IUPAC Traditional name
4H-thieno[2,3-c]isoquinolin-5-one
Synonyms
TIQ-A
Thieno[2,3-c]isoquinolin-5-one
TIQ-A
CAS Number
420849-22-5
MDL Number
MFCD06407947
PubChem SID
162248426
24724630
PubChem CID
9899130

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9899130 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.476169  H Acceptors
H Donor LogD (pH = 5.5) 2.6855044 
LogD (pH = 7.4) 2.6821005  Log P 2.685548 
Molar Refractivity 56.9354 cm3 Polarizability 22.227135 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
DMSO: soluble16 mg/mL expand Show data source
Apperance
Dark Brownish Blue Solid expand Show data source
solid expand Show data source
Melting Point
256-258°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C11H7NOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - T2825 external link
Biochem/physiol Actions
TIQ-A is a potent inhibitor of PARP, anti-apoptotic.
Toronto Research Chemicals - T445100 external link
A cell permeable, potent PARP inhibitor with an IC50 of 450nM. Shown to be neuroprotective against oxygen-glucose deprivation injury in vitro in cultured murine cortical cells ( IC50 of 150nM) and in vivi in rat transient focal ischemia model (3 mg/kg i

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chiarugi, A., et al.: J. Pharmacol. Exp. Ther., 305, 43 (2003)
  • • pellicciari, R., et al.: Farmaco., 58, 851 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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