About [(3R)-1-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate
[(3R)-1-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate (PubChem CID 69275736) has the molecular formula C26H28FN2O2S2+
and a molecular weight of 483.65 g/mol. Its IUPAC name is [(3R)-1-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate.
Molecular Properties
| Compound Name | [(3R)-1-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate |
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| PubChem CID | 69275736 |
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| Molecular Formula | C26H28FN2O2S2+ |
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| Molecular Weight | 483.65 g/mol |
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| Exact Mass | 483.16 |
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| IUPAC Name | [(3R)-1-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate |
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| SMILES | O=C(O[C@H]1C[N+]2(CSc3ccccc3)CCC1CC2)N(Cc1cccc(F)c1)c1cccs1 |
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| InChI | InChI=1S/C26H28FN2O2S2/c27-22-7-4-6-20(16-22)17-28(25-10-5-15-32-25)26(30)31-24-18-29(13-11-21(24)12-14-29)19-33-23-8-2-1-3-9-23/h1-10,15-16,21,24H,11-14,17-19H2/q+1/t21?,24-,29?/m0/s1 |
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| InChIKey | RXPRNWOCHWUKSM-JBTCYFJPSA-N |
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| XLogP | 6.39 |
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| TPSA | 29.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 483.65 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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 [(3R)-1-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate?
The IUPAC name of [(3R)-1-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate (CID 69275736) is [(3R)-1-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate.
What is the SMILES notation for [(3R)-1-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate?
The canonical SMILES for [(3R)-1-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate is O=C(O[C@H]1C[N+]2(CSc3ccccc3)CCC1CC2)N(Cc1cccc(F)c1)c1cccs1.
What is the InChIKey of [(3R)-1-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate?
The InChIKey is RXPRNWOCHWUKSM-JBTCYFJPSA-N. The full InChI is InChI=1S/C26H28FN2O2S2/c27-22-7-4-6-20(16-22)17-28(25-10-5-15-32-25)26(30)31-24-18-29(13-11-21(24)12-14-29)19-33-23-8-2-1-3-9-23/h1-10,15-16,21,24H,11-14,17-19H2/q+1/t21?,24-,29?/m0/s1.
What are the key properties of [(3R)-1-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate?
[(3R)-1-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate has a molecular weight of 483.65 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate is sourced from PubChem (CID 69275736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).