3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]oct-2-ene

C15H15NS — CID 10243426

IUPAC3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESC1=C(c2csc3ccccc23)C2CCN1CC2
InChIInChI=1S/C15H15NS/c1-2-4-15-12(3-1)14(10-17-15)13-9-16-7-5-11(13)6-8-16/h1-4,9-11H,5-8H2
InChIKeyWTWPGUIYLXNGRX-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.97
Rot. Bonds1

About 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]oct-2-ene

3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]oct-2-ene (PubChem CID 10243426) has the molecular formula C15H15NS and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]oct-2-ene
PubChem CID10243426
Molecular FormulaC15H15NS
Molecular Weight241.36 g/mol
Exact Mass241.09
IUPAC Name3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESC1=C(c2csc3ccccc23)C2CCN1CC2
InChIInChI=1S/C15H15NS/c1-2-4-15-12(3-1)14(10-17-15)13-9-16-7-5-11(13)6-8-16/h1-4,9-11H,5-8H2
InChIKeyWTWPGUIYLXNGRX-UHFFFAOYSA-N
XLogP3.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]oct-2-ene?
The IUPAC name of 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]oct-2-ene (CID 10243426) is 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]oct-2-ene is C1=C(c2csc3ccccc23)C2CCN1CC2.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]oct-2-ene?
The InChIKey is WTWPGUIYLXNGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NS/c1-2-4-15-12(3-1)14(10-17-15)13-9-16-7-5-11(13)6-8-16/h1-4,9-11H,5-8H2.
What are the key properties of 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]oct-2-ene?
3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]oct-2-ene has a molecular weight of 241.36 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 10243426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).