About (6S,7R)-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6S,7R)-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54551137) has the molecular formula C25H20N2O5S2
and a molecular weight of 492.58 g/mol. Its IUPAC name is (6S,7R)-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
Molecular Properties
| Compound Name | (6S,7R)-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
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| PubChem CID | 54551137 |
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| Molecular Formula | C25H20N2O5S2 |
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| Molecular Weight | 492.58 g/mol |
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| Exact Mass | 492.08 |
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| IUPAC Name | (6S,7R)-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
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| SMILES | O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3-c3ccco3)CS[C@@H]12 |
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| InChI | InChI=1S/C25H20N2O5S2/c28-20(13-15-7-2-1-3-8-15)26-21-23(29)27-22(25(30)31)19(14-33-24(21)27)34-18-11-5-4-9-16(18)17-10-6-12-32-17/h1-12,21,24H,13-14H2,(H,26,28)(H,30,31)/t21-,24+/m1/s1 |
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| InChIKey | ZJZQVHOBENTDNX-QPPBQGQZSA-N |
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| XLogP | 3.98 |
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| TPSA | 99.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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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 | 492.58 |
| LogP ≤ 5 | 3.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze (6S,7R)-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (6S,7R)-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54551137) is (6S,7R)-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3-c3ccco3)CS[C@@H]12.
What is the InChIKey of (6S,7R)-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ZJZQVHOBENTDNX-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H20N2O5S2/c28-20(13-15-7-2-1-3-8-15)26-21-23(29)27-22(25(30)31)19(14-33-24(21)27)34-18-11-5-4-9-16(18)17-10-6-12-32-17/h1-12,21,24H,13-14H2,(H,26,28)(H,30,31)/t21-,24+/m1/s1.
What are the key properties of (6S,7R)-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 492.58 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54551137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).