Home > Compound List > Compound details
256488-13-8 molecular structure
click picture or here to close

7-oxo-3-phenyl-2-(trifluoromethyl)-4H,7H-thieno[3,2-b]pyridine-6-carboxylic acid

ChemBase ID: 101946
Molecular Formular: C15H8F3NO3S
Molecular Mass: 339.2891296
Monoisotopic Mass: 339.01769878
SMILES and InChIs

SMILES:
c12c(c(c(s1)C(F)(F)F)c1ccccc1)[nH]cc(c2=O)C(=O)O
Canonical SMILES:
OC(=O)c1c[nH]c2c(c1=O)sc(c2c1ccccc1)C(F)(F)F
InChI:
InChI=1S/C15H8F3NO3S/c16-15(17,18)13-9(7-4-2-1-3-5-7)10-12(23-13)11(20)8(6-19-10)14(21)22/h1-6H,(H,19,20)(H,21,22)
InChIKey:
OSOGPOOGYHPMNL-UHFFFAOYSA-N

Cite this record

CBID:101946 http://www.chembase.cn/molecule-101946.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-oxo-3-phenyl-2-(trifluoromethyl)-4H,7H-thieno[3,2-b]pyridine-6-carboxylic acid
IUPAC Traditional name
7-oxo-3-phenyl-2-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-6-carboxylic acid
Synonyms
7-oxo-3-phenyl-2-(trifluoromethyl)-4,7-dihydrothieno[3,2-b]pyridine-6-carboxylic acid
CAS Number
256488-13-8
MDL Number
MFCD00207883
PubChem SID
162088755
PubChem CID
2740257

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
SEW03172 external link Add to cart Please log in.
Data Source Data ID
PubChem 2740257 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7705913  H Acceptors
H Donor LogD (pH = 5.5) 3.4026084 
LogD (pH = 7.4) 2.8048897  Log P 4.107568 
Molar Refractivity 78.8769 cm3 Polarizability 29.23346 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle