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438216-88-7 molecular structure
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6-methyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylic acid

ChemBase ID: 25340
Molecular Formular: C16H13NO2S
Molecular Mass: 283.34492
Monoisotopic Mass: 283.06669966
SMILES and InChIs

SMILES:
c1(c2c(nc(c3sc(cc3)C)c1)ccc(c2)C)C(=O)O
Canonical SMILES:
Cc1ccc(s1)c1nc2ccc(cc2c(c1)C(=O)O)C
InChI:
InChI=1S/C16H13NO2S/c1-9-3-5-13-11(7-9)12(16(18)19)8-14(17-13)15-6-4-10(2)20-15/h3-8H,1-2H3,(H,18,19)
InChIKey:
PKESNVDYVIHEIG-UHFFFAOYSA-N

Cite this record

CBID:25340 http://www.chembase.cn/molecule-25340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylic acid
IUPAC Traditional name
6-methyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylic acid
Synonyms
6-methyl-2-(5-methyl-2-thienyl)quinoline-4-carboxylic acid
6-Methyl-2-(5-methylthien-2-yl)quinoline-4-carboxylic acid
CAS Number
438216-88-7
MDL Number
MFCD03074218
PubChem SID
160988647
PubChem CID
842670

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 842670 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5725877  H Acceptors
H Donor LogD (pH = 5.5) 2.8347845 
LogD (pH = 7.4) 1.4050945  Log P 4.7579894 
Molar Refractivity 78.9871 cm3 Polarizability 32.432533 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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