About (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90679633) has the molecular formula C21H19N3O4S2
and a molecular weight of 441.53 g/mol. Its IUPAC name is (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
Molecular Properties
| Compound Name | (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
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| PubChem CID | 90679633 |
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| Molecular Formula | C21H19N3O4S2 |
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| Molecular Weight | 441.53 g/mol |
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| Exact Mass | 441.08 |
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| IUPAC Name | (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
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| SMILES | O=C(CSc1ccncc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12 |
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| InChI | InChI=1S/C21H19N3O4S2/c25-16(12-29-15-6-8-22-9-7-15)23-17-19(26)24-18(21(27)28)14(11-30-20(17)24)10-13-4-2-1-3-5-13/h1-9,17,20H,10-12H2,(H,23,25)(H,27,28)/t17-,20-/m1/s1 |
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| InChIKey | STKHKDVDQFIHPS-YLJYHZDGSA-N |
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| XLogP | 2.15 |
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| TPSA | 99.60 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 | 30 |
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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 | 441.53 |
| LogP ≤ 5 | 2.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90679633) is (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CSc1ccncc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12.
What is the InChIKey of (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is STKHKDVDQFIHPS-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c25-16(12-29-15-6-8-22-9-7-15)23-17-19(26)24-18(21(27)28)14(11-30-20(17)24)10-13-4-2-1-3-5-13/h1-9,17,20H,10-12H2,(H,23,25)(H,27,28)/t17-,20-/m1/s1.
What are the key properties of (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 441.53 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90679633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).