About (Z)-but-2-ene;8-oxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
(Z)-but-2-ene;8-oxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (PubChem CID 143173370) has the molecular formula C34H32N4O7S
and a molecular weight of 640.72 g/mol. Its IUPAC name is (Z)-but-2-ene;8-oxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.
Molecular Properties
| Compound Name | (Z)-but-2-ene;8-oxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid |
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| PubChem CID | 143173370 |
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| Molecular Formula | C34H32N4O7S |
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| Molecular Weight | 640.72 g/mol |
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| Exact Mass | 640.20 |
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| IUPAC Name | (Z)-but-2-ene;8-oxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid |
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| SMILES | C/C=C\C.O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)C(COc3ccccc3-c3nc4ccccc4c(=O)[nH]3)=CSC12 |
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| InChI | InChI=1S/C30H24N4O7S.C4H8/c35-23(15-40-18-8-2-1-3-9-18)32-24-28(37)34-25(30(38)39)17(16-42-29(24)34)14-41-22-13-7-5-11-20(22)26-31-21-12-6-4-10-19(21)27(36)33-26;1-3-4-2/h1-13,16,24-25,29H,14-15H2,(H,32,35)(H,38,39)(H,31,33,36);3-4H,1-2H3/b;4-3- |
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| InChIKey | KMWDPZAEFDFDEG-QGAMPUOQSA-N |
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| XLogP | 4.37 |
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| TPSA | 150.92 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 640.72 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze (Z)-but-2-ene;8-oxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (Z)-but-2-ene;8-oxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The IUPAC name of (Z)-but-2-ene;8-oxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (CID 143173370) is (Z)-but-2-ene;8-oxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.
What is the SMILES notation for (Z)-but-2-ene;8-oxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The canonical SMILES for (Z)-but-2-ene;8-oxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is C/C=C\C.O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)C(COc3ccccc3-c3nc4ccccc4c(=O)[nH]3)=CSC12.
What is the InChIKey of (Z)-but-2-ene;8-oxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The InChIKey is KMWDPZAEFDFDEG-QGAMPUOQSA-N. The full InChI is InChI=1S/C30H24N4O7S.C4H8/c35-23(15-40-18-8-2-1-3-9-18)32-24-28(37)34-25(30(38)39)17(16-42-29(24)34)14-41-22-13-7-5-11-20(22)26-31-21-12-6-4-10-19(21)27(36)33-26;1-3-4-2/h1-13,16,24-25,29H,14-15H2,(H,32,35)(H,38,39)(H,31,33,36);3-4H,1-2H3/b;4-3-.
What are the key properties of (Z)-but-2-ene;8-oxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
(Z)-but-2-ene;8-oxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid has a molecular weight of 640.72 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;8-oxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is sourced from PubChem (CID 143173370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).