3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-ol

C15H17NOS — CID 10061123

IUPAC3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(c2csc3ccccc23)CN2CCC1CC2
InChIInChI=1S/C15H17NOS/c17-15(10-16-7-5-11(15)6-8-16)13-9-18-14-4-2-1-3-12(13)14/h1-4,9,11,17H,5-8,10H2
InChIKeyRMBLJEWEJPRIKX-UHFFFAOYSA-N
MW259.37 g/mol
LogP2.81
Rot. Bonds1

About 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-ol

3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 10061123) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID10061123
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(c2csc3ccccc23)CN2CCC1CC2
InChIInChI=1S/C15H17NOS/c17-15(10-16-7-5-11(15)6-8-16)13-9-18-14-4-2-1-3-12(13)14/h1-4,9,11,17H,5-8,10H2
InChIKeyRMBLJEWEJPRIKX-UHFFFAOYSA-N
XLogP2.81
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-ol (CID 10061123) is 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-ol is OC1(c2csc3ccccc23)CN2CCC1CC2.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is RMBLJEWEJPRIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c17-15(10-16-7-5-11(15)6-8-16)13-9-18-14-4-2-1-3-12(13)14/h1-4,9,11,17H,5-8,10H2.
What are the key properties of 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-ol?
3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 259.37 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 10061123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).