[1-(2-oxo-2-thiophen-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate

C15H20NO3S+ — CID 87463277

IUPAC[1-(2-oxo-2-thiophen-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate
SMILESCC(=O)OC1C[N+]2(CC(=O)c3ccsc3)CCC1CC2
InChIInChI=1S/C15H20NO3S/c1-11(17)19-15-9-16(5-2-12(15)3-6-16)8-14(18)13-4-7-20-10-13/h4,7,10,12,15H,2-3,5-6,8-9H2,1H3/q+1
InChIKeyLVWHUKCZKFOIDH-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.10
Rot. Bonds4

About [1-(2-oxo-2-thiophen-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate

[1-(2-oxo-2-thiophen-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate (PubChem CID 87463277) has the molecular formula C15H20NO3S+ and a molecular weight of 294.40 g/mol. Its IUPAC name is [1-(2-oxo-2-thiophen-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate.

Molecular Properties

Compound Name[1-(2-oxo-2-thiophen-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate
PubChem CID87463277
Molecular FormulaC15H20NO3S+
Molecular Weight294.40 g/mol
Exact Mass294.12
IUPAC Name[1-(2-oxo-2-thiophen-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate
SMILESCC(=O)OC1C[N+]2(CC(=O)c3ccsc3)CCC1CC2
InChIInChI=1S/C15H20NO3S/c1-11(17)19-15-9-16(5-2-12(15)3-6-16)8-14(18)13-4-7-20-10-13/h4,7,10,12,15H,2-3,5-6,8-9H2,1H3/q+1
InChIKeyLVWHUKCZKFOIDH-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-oxo-2-thiophen-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate?
The IUPAC name of [1-(2-oxo-2-thiophen-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate (CID 87463277) is [1-(2-oxo-2-thiophen-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate.
What is the SMILES notation for [1-(2-oxo-2-thiophen-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate?
The canonical SMILES for [1-(2-oxo-2-thiophen-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate is CC(=O)OC1C[N+]2(CC(=O)c3ccsc3)CCC1CC2.
What is the InChIKey of [1-(2-oxo-2-thiophen-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate?
The InChIKey is LVWHUKCZKFOIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20NO3S/c1-11(17)19-15-9-16(5-2-12(15)3-6-16)8-14(18)13-4-7-20-10-13/h4,7,10,12,15H,2-3,5-6,8-9H2,1H3/q+1.
What are the key properties of [1-(2-oxo-2-thiophen-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate?
[1-(2-oxo-2-thiophen-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate has a molecular weight of 294.40 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-oxo-2-thiophen-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate is sourced from PubChem (CID 87463277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).