[(2R)-1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate

C23H26NO3S3+ — CID 69459268

IUPAC[(2R)-1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate
SMILESO=C(O[C@@H]1CC2CC[N+]1(CCc1cccs1)CC2)C(O)(c1ccsc1)c1ccsc1
InChIInChI=1S/C23H26NO3S3/c25-22(23(26,18-6-12-28-15-18)19-7-13-29-16-19)27-21-14-17-3-8-24(21,9-4-17)10-5-20-2-1-11-30-20/h1-2,6-7,11-13,15-17,21,26H,3-5,8-10,14H2/q+1/t17?,21-,24?/m1/s1
InChIKeyCUGDKAOYRQVMRL-SSSUMRQXSA-N
MW460.67 g/mol
LogP4.85
Rot. Bonds7

About [(2R)-1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate

[(2R)-1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate (PubChem CID 69459268) has the molecular formula C23H26NO3S3+ and a molecular weight of 460.67 g/mol. Its IUPAC name is [(2R)-1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate
PubChem CID69459268
Molecular FormulaC23H26NO3S3+
Molecular Weight460.67 g/mol
Exact Mass460.11
IUPAC Name[(2R)-1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate
SMILESO=C(O[C@@H]1CC2CC[N+]1(CCc1cccs1)CC2)C(O)(c1ccsc1)c1ccsc1
InChIInChI=1S/C23H26NO3S3/c25-22(23(26,18-6-12-28-15-18)19-7-13-29-16-19)27-21-14-17-3-8-24(21,9-4-17)10-5-20-2-1-11-30-20/h1-2,6-7,11-13,15-17,21,26H,3-5,8-10,14H2/q+1/t17?,21-,24?/m1/s1
InChIKeyCUGDKAOYRQVMRL-SSSUMRQXSA-N
XLogP4.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.67
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate
CID 154068845
[(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 157187766
[(2R)-1-[3-[4-(3-hydroxypropyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 154068854
[(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 154068864
methyl 2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylacetate
CID 118798449
[1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate
CID 66592903
[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide
CID 11642451
4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid
CID 71093394
[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate
CID 10186820
[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate
CID 11642553
[1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902221
[1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide
CID 87436873

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate?
The IUPAC name of [(2R)-1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate (CID 69459268) is [(2R)-1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate.
What is the SMILES notation for [(2R)-1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate?
The canonical SMILES for [(2R)-1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate is O=C(O[C@@H]1CC2CC[N+]1(CCc1cccs1)CC2)C(O)(c1ccsc1)c1ccsc1.
What is the InChIKey of [(2R)-1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate?
The InChIKey is CUGDKAOYRQVMRL-SSSUMRQXSA-N. The full InChI is InChI=1S/C23H26NO3S3/c25-22(23(26,18-6-12-28-15-18)19-7-13-29-16-19)27-21-14-17-3-8-24(21,9-4-17)10-5-20-2-1-11-30-20/h1-2,6-7,11-13,15-17,21,26H,3-5,8-10,14H2/q+1/t17?,21-,24?/m1/s1.
What are the key properties of [(2R)-1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate?
[(2R)-1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate has a molecular weight of 460.67 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate is sourced from PubChem (CID 69459268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).