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317840-08-7 molecular structure
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3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile

ChemBase ID: 53822
Molecular Formular: C10H6F3N3S
Molecular Mass: 257.2349496
Monoisotopic Mass: 257.02345287
SMILES and InChIs

SMILES:
c1(N)c(sc2c1c(cc(n2)C)C(F)(F)F)C#N
Canonical SMILES:
N#Cc1sc2c(c1N)c(cc(n2)C)C(F)(F)F
InChI:
InChI=1S/C10H6F3N3S/c1-4-2-5(10(11,12)13)7-8(15)6(3-14)17-9(7)16-4/h2H,15H2,1H3
InChIKey:
XJKNYGYNTGJUJP-UHFFFAOYSA-N

Cite this record

CBID:53822 http://www.chembase.cn/molecule-53822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile
IUPAC Traditional name
3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile
Synonyms
3-Amino-6-methyl-4-(trifluoromethyl)-thieno[2,3-b] pyridine-2-carbonitrile
3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile
CAS Number
317840-08-7
MDL Number
MFCD00486825
PubChem SID
162058585
PubChem CID
702324

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 702324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1678882  LogD (pH = 7.4) 2.1678886 
Log P 2.1678886  Molar Refractivity 57.9651 cm3
Polarizability 20.92716 Å3 Polar Surface Area 62.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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