3-[[5-(1-benzothiophen-4-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane

C21H22N2OS — CID 68716018

IUPAC3-[[5-(1-benzothiophen-4-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane
SMILESCC1C(Oc2ccc(-c3cccc4sccc34)cn2)C2CCN1CC2
InChIInChI=1S/C21H22N2OS/c1-14-21(15-7-10-23(14)11-8-15)24-20-6-5-16(13-22-20)17-3-2-4-19-18(17)9-12-25-19/h2-6,9,12-15,21H,7-8,10-11H2,1H3
InChIKeyXDVPXADBXHSBJA-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.82
Rot. Bonds3

About 3-[[5-(1-benzothiophen-4-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane

3-[[5-(1-benzothiophen-4-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane (PubChem CID 68716018) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 3-[[5-(1-benzothiophen-4-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[[5-(1-benzothiophen-4-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane
PubChem CID68716018
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name3-[[5-(1-benzothiophen-4-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane
SMILESCC1C(Oc2ccc(-c3cccc4sccc34)cn2)C2CCN1CC2
InChIInChI=1S/C21H22N2OS/c1-14-21(15-7-10-23(14)11-8-15)24-20-6-5-16(13-22-20)17-3-2-4-19-18(17)9-12-25-19/h2-6,9,12-15,21H,7-8,10-11H2,1H3
InChIKeyXDVPXADBXHSBJA-UHFFFAOYSA-N
XLogP4.82
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-benzothiophen-4-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[[5-(1-benzothiophen-4-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane (CID 68716018) is 3-[[5-(1-benzothiophen-4-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[[5-(1-benzothiophen-4-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[[5-(1-benzothiophen-4-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane is CC1C(Oc2ccc(-c3cccc4sccc34)cn2)C2CCN1CC2.
What is the InChIKey of 3-[[5-(1-benzothiophen-4-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane?
The InChIKey is XDVPXADBXHSBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-14-21(15-7-10-23(14)11-8-15)24-20-6-5-16(13-22-20)17-3-2-4-19-18(17)9-12-25-19/h2-6,9,12-15,21H,7-8,10-11H2,1H3.
What are the key properties of 3-[[5-(1-benzothiophen-4-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane?
3-[[5-(1-benzothiophen-4-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane has a molecular weight of 350.49 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-benzothiophen-4-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 68716018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).