Home > Compound List > Compound details
333312-06-4 molecular structure
click picture or here to close

7-methylthieno[2,3-b]quinoline-2-carboxylic acid

ChemBase ID: 12839
Molecular Formular: C13H9NO2S
Molecular Mass: 243.28106
Monoisotopic Mass: 243.03539953
SMILES and InChIs

SMILES:
c1c(cc2c(c1)cc1c(n2)sc(c1)C(=O)O)C
Canonical SMILES:
Cc1ccc2c(c1)nc1c(c2)cc(s1)C(=O)O
InChI:
InChI=1S/C13H9NO2S/c1-7-2-3-8-5-9-6-11(13(15)16)17-12(9)14-10(8)4-7/h2-6H,1H3,(H,15,16)
InChIKey:
STFBAYHWAROTRN-UHFFFAOYSA-N

Cite this record

CBID:12839 http://www.chembase.cn/molecule-12839.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methylthieno[2,3-b]quinoline-2-carboxylic acid
IUPAC Traditional name
7-methylthieno[2,3-b]quinoline-2-carboxylic acid
Synonyms
7-Methyl-thieno[2,3-b]quinoline-2-carboxylic acid
CAS Number
333312-06-4
MDL Number
MFCD02228299
PubChem SID
160976146
PubChem CID
778242

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
010245 external link Add to cart Please log in.
Data Source Data ID
PubChem 778242 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.530178  H Acceptors
H Donor LogD (pH = 5.5) 1.6187661 
LogD (pH = 7.4) 0.2977012  Log P 2.4142718 
Molar Refractivity 65.3535 cm3 Polarizability 26.555065 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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