About (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
(6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 88769302) has the molecular formula C21H21N3O5S2
and a molecular weight of 459.55 g/mol. Its IUPAC name is (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
Molecular Properties
| Compound Name | (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate |
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| PubChem CID | 88769302 |
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| Molecular Formula | C21H21N3O5S2 |
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| Molecular Weight | 459.55 g/mol |
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| Exact Mass | 459.09 |
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| IUPAC Name | (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate |
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| SMILES | CC(=O)N(C1C(=O)N2CC(C[n+]3ccccc3)(C(=O)[O-])CS[C@H]12)S(=O)c1ccccc1 |
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| InChI | InChI=1S/C21H21N3O5S2/c1-15(25)24(31(29)16-8-4-2-5-9-16)17-18(26)23-13-21(20(27)28,14-30-19(17)23)12-22-10-6-3-7-11-22/h2-11,17,19H,12-14H2,1H3/t17?,19-,21?,31?/m1/s1 |
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| InChIKey | XOPVQQXBYKXXCH-JOYWLCIVSA-N |
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| XLogP | -0.43 |
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| TPSA | 101.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 459.55 |
| LogP ≤ 5 | -0.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 88769302) is (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(=O)N(C1C(=O)N2CC(C[n+]3ccccc3)(C(=O)[O-])CS[C@H]12)S(=O)c1ccccc1.
What is the InChIKey of (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is XOPVQQXBYKXXCH-JOYWLCIVSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-15(25)24(31(29)16-8-4-2-5-9-16)17-18(26)23-13-21(20(27)28,14-30-19(17)23)12-22-10-6-3-7-11-22/h2-11,17,19H,12-14H2,1H3/t17?,19-,21?,31?/m1/s1.
What are the key properties of (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
(6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 459.55 g/mol, XLogP of -0.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 88769302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).