About 3-(acetyloxymethyl)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
3-(acetyloxymethyl)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 4766660) has the molecular formula C26H22N4O6S
and a molecular weight of 518.55 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
Molecular Properties
| Compound Name | 3-(acetyloxymethyl)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
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| PubChem CID | 4766660 |
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| Molecular Formula | C26H22N4O6S |
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| Molecular Weight | 518.55 g/mol |
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| Exact Mass | 518.13 |
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| IUPAC Name | 3-(acetyloxymethyl)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
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| SMILES | CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)C2SC1 |
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| InChI | InChI=1S/C26H22N4O6S/c1-15(31)36-13-17-14-37-25-21(24(33)30(25)22(17)26(34)35)27-23(32)19-12-29(18-10-6-3-7-11-18)28-20(19)16-8-4-2-5-9-16/h2-12,21,25H,13-14H2,1H3,(H,27,32)(H,34,35) |
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| InChIKey | DNAFQTSGJFWVTJ-UHFFFAOYSA-N |
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| XLogP | 2.45 |
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| TPSA | 130.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.55 |
| LogP ≤ 5 | 2.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-(acetyloxymethyl)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(acetyloxymethyl)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 4766660) is 3-(acetyloxymethyl)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(acetyloxymethyl)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(acetyloxymethyl)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)C2SC1.
What is the InChIKey of 3-(acetyloxymethyl)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is DNAFQTSGJFWVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O6S/c1-15(31)36-13-17-14-37-25-21(24(33)30(25)22(17)26(34)35)27-23(32)19-12-29(18-10-6-3-7-11-18)28-20(19)16-8-4-2-5-9-16/h2-12,21,25H,13-14H2,1H3,(H,27,32)(H,34,35).
What are the key properties of 3-(acetyloxymethyl)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(acetyloxymethyl)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 518.55 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 4766660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).