(2S,3R)-3-[[5-(1-benzothiophen-6-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane

C21H22N2OS — CID 68716785

IUPAC(2S,3R)-3-[[5-(1-benzothiophen-6-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane
SMILESC[C@H]1[C@H](Oc2ccc(-c3ccc4ccsc4c3)cn2)C2CCN1CC2
InChIInChI=1S/C21H22N2OS/c1-14-21(16-6-9-23(14)10-7-16)24-20-5-4-18(13-22-20)17-3-2-15-8-11-25-19(15)12-17/h2-5,8,11-14,16,21H,6-7,9-10H2,1H3/t14-,21-/m0/s1
InChIKeyNDWKDHMHHBKBPM-QKKBWIMNSA-N
MW350.49 g/mol
LogP4.82
Rot. Bonds3

About (2S,3R)-3-[[5-(1-benzothiophen-6-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane

(2S,3R)-3-[[5-(1-benzothiophen-6-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane (PubChem CID 68716785) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is (2S,3R)-3-[[5-(1-benzothiophen-6-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2S,3R)-3-[[5-(1-benzothiophen-6-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane
PubChem CID68716785
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name(2S,3R)-3-[[5-(1-benzothiophen-6-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane
SMILESC[C@H]1[C@H](Oc2ccc(-c3ccc4ccsc4c3)cn2)C2CCN1CC2
InChIInChI=1S/C21H22N2OS/c1-14-21(16-6-9-23(14)10-7-16)24-20-5-4-18(13-22-20)17-3-2-15-8-11-25-19(15)12-17/h2-5,8,11-14,16,21H,6-7,9-10H2,1H3/t14-,21-/m0/s1
InChIKeyNDWKDHMHHBKBPM-QKKBWIMNSA-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 (2S,3R)-3-[[5-(1-benzothiophen-6-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2S,3R)-3-[[5-(1-benzothiophen-6-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane (CID 68716785) is (2S,3R)-3-[[5-(1-benzothiophen-6-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2S,3R)-3-[[5-(1-benzothiophen-6-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2S,3R)-3-[[5-(1-benzothiophen-6-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane is C[C@H]1[C@H](Oc2ccc(-c3ccc4ccsc4c3)cn2)C2CCN1CC2.
What is the InChIKey of (2S,3R)-3-[[5-(1-benzothiophen-6-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane?
The InChIKey is NDWKDHMHHBKBPM-QKKBWIMNSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-14-21(16-6-9-23(14)10-7-16)24-20-5-4-18(13-22-20)17-3-2-15-8-11-25-19(15)12-17/h2-5,8,11-14,16,21H,6-7,9-10H2,1H3/t14-,21-/m0/s1.
What are the key properties of (2S,3R)-3-[[5-(1-benzothiophen-6-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane?
(2S,3R)-3-[[5-(1-benzothiophen-6-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 (2S,3R)-3-[[5-(1-benzothiophen-6-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 68716785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).