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150986-84-8 molecular structure
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6-acetyl-2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile

ChemBase ID: 116221
Molecular Formular: C10H11N3OS
Molecular Mass: 221.27884
Monoisotopic Mass: 221.06228299
SMILES and InChIs

SMILES:
c1(c(sc2c1CCN(C2)C(=O)C)N)C#N
Canonical SMILES:
N#Cc1c(N)sc2c1CCN(C2)C(=O)C
InChI:
InChI=1S/C10H11N3OS/c1-6(14)13-3-2-7-8(4-11)10(12)15-9(7)5-13/h2-3,5,12H2,1H3
InChIKey:
ONWFDBVICXATKK-UHFFFAOYSA-N

Cite this record

CBID:116221 http://www.chembase.cn/molecule-116221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-acetyl-2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile
IUPAC Traditional name
6-acetyl-2-amino-4H,5H,7H-thieno[2,3-c]pyridine-3-carbonitrile
Synonyms
6-acetyl-2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile
CAS Number
150986-84-8
MDL Number
MFCD09743161
PubChem SID
162101180
PubChem CID
42281672

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 42281672 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.095882  H Acceptors
H Donor LogD (pH = 5.5) 0.28747296 
LogD (pH = 7.4) 0.287473  Log P 0.287473 
Molar Refractivity 58.6533 cm3 Polarizability 21.690693 Å3
Polar Surface Area 70.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
-0.07 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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