5-ethyl-7-fluoro-1-benzothiophene-6-carbonitrile

C11H8FNS — CID 131076564

IUPAC5-ethyl-7-fluoro-1-benzothiophene-6-carbonitrile
SMILESCCc1cc2ccsc2c(F)c1C#N
InChIInChI=1S/C11H8FNS/c1-2-7-5-8-3-4-14-11(8)10(12)9(7)6-13/h3-5H,2H2,1H3
InChIKeyHOQMLLAQNGYWAS-UHFFFAOYSA-N
MW205.26 g/mol
LogP3.47
Rot. Bonds1

About 5-ethyl-7-fluoro-1-benzothiophene-6-carbonitrile

5-ethyl-7-fluoro-1-benzothiophene-6-carbonitrile (PubChem CID 131076564) has the molecular formula C11H8FNS and a molecular weight of 205.26 g/mol. Its IUPAC name is 5-ethyl-7-fluoro-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name5-ethyl-7-fluoro-1-benzothiophene-6-carbonitrile
PubChem CID131076564
Molecular FormulaC11H8FNS
Molecular Weight205.26 g/mol
Exact Mass205.04
IUPAC Name5-ethyl-7-fluoro-1-benzothiophene-6-carbonitrile
SMILESCCc1cc2ccsc2c(F)c1C#N
InChIInChI=1S/C11H8FNS/c1-2-7-5-8-3-4-14-11(8)10(12)9(7)6-13/h3-5H,2H2,1H3
InChIKeyHOQMLLAQNGYWAS-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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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-7-fluoro-1-benzothiophene-6-carbonitrile?
The IUPAC name of 5-ethyl-7-fluoro-1-benzothiophene-6-carbonitrile (CID 131076564) is 5-ethyl-7-fluoro-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 5-ethyl-7-fluoro-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 5-ethyl-7-fluoro-1-benzothiophene-6-carbonitrile is CCc1cc2ccsc2c(F)c1C#N.
What is the InChIKey of 5-ethyl-7-fluoro-1-benzothiophene-6-carbonitrile?
The InChIKey is HOQMLLAQNGYWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNS/c1-2-7-5-8-3-4-14-11(8)10(12)9(7)6-13/h3-5H,2H2,1H3.
What are the key properties of 5-ethyl-7-fluoro-1-benzothiophene-6-carbonitrile?
5-ethyl-7-fluoro-1-benzothiophene-6-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 5-ethyl-7-fluoro-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 131076564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).