About ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 3570538) has the molecular formula C24H17F3N4O6S
and a molecular weight of 546.48 g/mol. Its IUPAC name is ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate |
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| PubChem CID | 3570538 |
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| Molecular Formula | C24H17F3N4O6S |
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| Molecular Weight | 546.48 g/mol |
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| Exact Mass | 546.08 |
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| IUPAC Name | ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate |
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| SMILES | CCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)c2c(NC(=O)c3cccc([N+](=O)[O-])c3C)scc12 |
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| InChI | InChI=1S/C24H17F3N4O6S/c1-3-37-23(34)19-16-11-38-21(28-20(32)15-5-4-6-17(12(15)2)31(35)36)18(16)22(33)30(29-19)14-9-7-13(8-10-14)24(25,26)27/h4-11H,3H2,1-2H3,(H,28,32) |
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| InChIKey | LKTOQBLZBPWLJX-UHFFFAOYSA-N |
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| XLogP | 5.11 |
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| TPSA | 133.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.48 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (CID 3570538) is ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)c2c(NC(=O)c3cccc([N+](=O)[O-])c3C)scc12.
What is the InChIKey of ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is LKTOQBLZBPWLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O6S/c1-3-37-23(34)19-16-11-38-21(28-20(32)15-5-4-6-17(12(15)2)31(35)36)18(16)22(33)30(29-19)14-9-7-13(8-10-14)24(25,26)27/h4-11H,3H2,1-2H3,(H,28,32).
What are the key properties of ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 546.48 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 3570538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).