2-amino-4-ethyl-4-fluoro-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C11H13FN2S — CID 166534073

IUPAC2-amino-4-ethyl-4-fluoro-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCCC1(F)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C11H13FN2S/c1-2-11(12)5-3-4-8-9(11)7(6-13)10(14)15-8/h2-5,14H2,1H3
InChIKeyHZEIBUNOMISTBO-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.11
Rot. Bonds1

About 2-amino-4-ethyl-4-fluoro-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

2-amino-4-ethyl-4-fluoro-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 166534073) has the molecular formula C11H13FN2S and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-amino-4-ethyl-4-fluoro-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-ethyl-4-fluoro-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID166534073
Molecular FormulaC11H13FN2S
Molecular Weight224.30 g/mol
Exact Mass224.08
IUPAC Name2-amino-4-ethyl-4-fluoro-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCCC1(F)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C11H13FN2S/c1-2-11(12)5-3-4-8-9(11)7(6-13)10(14)15-8/h2-5,14H2,1H3
InChIKeyHZEIBUNOMISTBO-UHFFFAOYSA-N
XLogP3.11
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-ethyl-4-fluoro-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-ethyl-4-fluoro-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 166534073) is 2-amino-4-ethyl-4-fluoro-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-ethyl-4-fluoro-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-ethyl-4-fluoro-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CCC1(F)CCCc2sc(N)c(C#N)c21.
What is the InChIKey of 2-amino-4-ethyl-4-fluoro-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is HZEIBUNOMISTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2S/c1-2-11(12)5-3-4-8-9(11)7(6-13)10(14)15-8/h2-5,14H2,1H3.
What are the key properties of 2-amino-4-ethyl-4-fluoro-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
2-amino-4-ethyl-4-fluoro-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 224.30 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-ethyl-4-fluoro-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166534073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).