3-ethyl-5-fluoro-1-benzothiophene-4-carbonitrile

C11H8FNS — CID 130951900

IUPAC3-ethyl-5-fluoro-1-benzothiophene-4-carbonitrile
SMILESCCc1csc2ccc(F)c(C#N)c12
InChIInChI=1S/C11H8FNS/c1-2-7-6-14-10-4-3-9(12)8(5-13)11(7)10/h3-4,6H,2H2,1H3
InChIKeyVEFPJSUOJAUDCI-UHFFFAOYSA-N
MW205.26 g/mol
LogP3.47
Rot. Bonds1

About 3-ethyl-5-fluoro-1-benzothiophene-4-carbonitrile

3-ethyl-5-fluoro-1-benzothiophene-4-carbonitrile (PubChem CID 130951900) has the molecular formula C11H8FNS and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-ethyl-5-fluoro-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name3-ethyl-5-fluoro-1-benzothiophene-4-carbonitrile
PubChem CID130951900
Molecular FormulaC11H8FNS
Molecular Weight205.26 g/mol
Exact Mass205.04
IUPAC Name3-ethyl-5-fluoro-1-benzothiophene-4-carbonitrile
SMILESCCc1csc2ccc(F)c(C#N)c12
InChIInChI=1S/C11H8FNS/c1-2-7-6-14-10-4-3-9(12)8(5-13)11(7)10/h3-4,6H,2H2,1H3
InChIKeyVEFPJSUOJAUDCI-UHFFFAOYSA-N
XLogP3.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-5-iodo-4-methylsulfanyl-1-benzothiophene
CID 131223357
5-ethyl-4-fluoro-3-iodo-1-benzothiophene
CID 130870716
6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 130792312
4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine
CID 130839166
3-ethyl-6-methyl-1-benzothiophene-7-carbonitrile
CID 131080417
3-[(1R)-1-aminopropyl]-6-fluoro-2-hydroxybenzonitrile
CID 55275570
3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile
CID 131197251
3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile
CID 131014385
4-ethyl-3-fluoro-1-benzothiophene-5-carbaldehyde
CID 131146483
3,6-difluoro-2-hydroxybenzonitrile
CID 45083150
3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene
CID 131075995
4-ethyl-3-fluoro-5-iodo-1-benzothiophene
CID 130816872

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-fluoro-1-benzothiophene-4-carbonitrile?
The IUPAC name of 3-ethyl-5-fluoro-1-benzothiophene-4-carbonitrile (CID 130951900) is 3-ethyl-5-fluoro-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 3-ethyl-5-fluoro-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 3-ethyl-5-fluoro-1-benzothiophene-4-carbonitrile is CCc1csc2ccc(F)c(C#N)c12.
What is the InChIKey of 3-ethyl-5-fluoro-1-benzothiophene-4-carbonitrile?
The InChIKey is VEFPJSUOJAUDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNS/c1-2-7-6-14-10-4-3-9(12)8(5-13)11(7)10/h3-4,6H,2H2,1H3.
What are the key properties of 3-ethyl-5-fluoro-1-benzothiophene-4-carbonitrile?
3-ethyl-5-fluoro-1-benzothiophene-4-carbonitrile has a molecular weight of 205.26 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-fluoro-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 130951900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).