About (4-methoxyphenyl)methyl (6S,7R)-7-amino-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
(4-methoxyphenyl)methyl (6S,7R)-7-amino-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57022715) has the molecular formula C27H24N2O4S2
and a molecular weight of 504.63 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6S,7R)-7-amino-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
Molecular Properties
| Compound Name | (4-methoxyphenyl)methyl (6S,7R)-7-amino-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate |
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| PubChem CID | 57022715 |
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| Molecular Formula | C27H24N2O4S2 |
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| Molecular Weight | 504.63 g/mol |
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| Exact Mass | 504.12 |
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| IUPAC Name | (4-methoxyphenyl)methyl (6S,7R)-7-amino-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate |
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| SMILES | COc1ccc(COC(=O)C2=C(Sc3ccccc3-c3ccccc3)CS[C@H]3[C@H](N)C(=O)N23)cc1 |
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| InChI | InChI=1S/C27H24N2O4S2/c1-32-19-13-11-17(12-14-19)15-33-27(31)24-22(16-34-26-23(28)25(30)29(24)26)35-21-10-6-5-9-20(21)18-7-3-2-4-8-18/h2-14,23,26H,15-16,28H2,1H3/t23-,26+/m1/s1 |
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| InChIKey | CCSRJHATOJTYNI-BVAGGSTKSA-N |
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| XLogP | 4.65 |
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| TPSA | 81.86 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.63 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (4-methoxyphenyl)methyl (6S,7R)-7-amino-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6S,7R)-7-amino-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57022715) is (4-methoxyphenyl)methyl (6S,7R)-7-amino-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (6S,7R)-7-amino-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6S,7R)-7-amino-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(Sc3ccccc3-c3ccccc3)CS[C@H]3[C@H](N)C(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6S,7R)-7-amino-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is CCSRJHATOJTYNI-BVAGGSTKSA-N. The full InChI is InChI=1S/C27H24N2O4S2/c1-32-19-13-11-17(12-14-19)15-33-27(31)24-22(16-34-26-23(28)25(30)29(24)26)35-21-10-6-5-9-20(21)18-7-3-2-4-8-18/h2-14,23,26H,15-16,28H2,1H3/t23-,26+/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (6S,7R)-7-amino-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (6S,7R)-7-amino-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 504.63 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6S,7R)-7-amino-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57022715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).