3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile

C16H18N2S — CID 18797476

IUPAC3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile
SMILESCCN1CCC(c2csc3ccc(C#N)cc23)CC1
InChIInChI=1S/C16H18N2S/c1-2-18-7-5-13(6-8-18)15-11-19-16-4-3-12(10-17)9-14(15)16/h3-4,9,11,13H,2,5-8H2,1H3
InChIKeyGPPHAQYRYLDTJG-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.97
Rot. Bonds2

About 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile

3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile (PubChem CID 18797476) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile
PubChem CID18797476
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile
SMILESCCN1CCC(c2csc3ccc(C#N)cc23)CC1
InChIInChI=1S/C16H18N2S/c1-2-18-7-5-13(6-8-18)15-11-19-16-4-3-12(10-17)9-14(15)16/h3-4,9,11,13H,2,5-8H2,1H3
InChIKeyGPPHAQYRYLDTJG-UHFFFAOYSA-N
XLogP3.97
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile?
The IUPAC name of 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile (CID 18797476) is 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile is CCN1CCC(c2csc3ccc(C#N)cc23)CC1.
What is the InChIKey of 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile?
The InChIKey is GPPHAQYRYLDTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-2-18-7-5-13(6-8-18)15-11-19-16-4-3-12(10-17)9-14(15)16/h3-4,9,11,13H,2,5-8H2,1H3.
What are the key properties of 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile?
3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile has a molecular weight of 270.40 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 18797476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).