[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate

C22H28NO3S2+ — CID 10186820

IUPAC[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate
SMILESC=CC(O)(C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)c1cccs1
InChIInChI=1S/C22H28NO3S2/c1-2-22(25,20-8-5-15-28-20)21(24)26-19-16-23(12-9-17(19)10-13-23)11-3-6-18-7-4-14-27-18/h2,4-5,7-8,14-15,17,19,25H,1,3,6,9-13,16H2/q+1/t17?,19-,22?,23?/m0/s1
InChIKeyJLMORMLCIQLKGV-ONVZLNGMSA-N
MW418.60 g/mol
LogP3.97
Rot. Bonds8

About [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate

[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate (PubChem CID 10186820) has the molecular formula C22H28NO3S2+ and a molecular weight of 418.60 g/mol. Its IUPAC name is [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate.

Molecular Properties

Compound Name[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate
PubChem CID10186820
Molecular FormulaC22H28NO3S2+
Molecular Weight418.60 g/mol
Exact Mass418.15
IUPAC Name[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate
SMILESC=CC(O)(C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)c1cccs1
InChIInChI=1S/C22H28NO3S2/c1-2-22(25,20-8-5-15-28-20)21(24)26-19-16-23(12-9-17(19)10-13-23)11-3-6-18-7-4-14-27-18/h2,4-5,7-8,14-15,17,19,25H,1,3,6,9-13,16H2/q+1/t17?,19-,22?,23?/m0/s1
InChIKeyJLMORMLCIQLKGV-ONVZLNGMSA-N
XLogP3.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide
CID 10301703
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 10281378
[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate
CID 11327814
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide
CID 142151282
[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide
CID 11327813
[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44545006
[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 142151254
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate
CID 66592414
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate bromide
CID 68590769
[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate
CID 11283626
[(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 11341047
[(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11455395

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate?
The IUPAC name of [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate (CID 10186820) is [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate.
What is the SMILES notation for [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate?
The canonical SMILES for [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate is C=CC(O)(C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)c1cccs1.
What is the InChIKey of [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate?
The InChIKey is JLMORMLCIQLKGV-ONVZLNGMSA-N. The full InChI is InChI=1S/C22H28NO3S2/c1-2-22(25,20-8-5-15-28-20)21(24)26-19-16-23(12-9-17(19)10-13-23)11-3-6-18-7-4-14-27-18/h2,4-5,7-8,14-15,17,19,25H,1,3,6,9-13,16H2/q+1/t17?,19-,22?,23?/m0/s1.
What are the key properties of [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate?
[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate has a molecular weight of 418.60 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate is sourced from PubChem (CID 10186820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).