About ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121030721) has the molecular formula C28H28ClN3O5S
and a molecular weight of 554.07 g/mol. Its IUPAC name is ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate |
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| PubChem CID | 121030721 |
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| Molecular Formula | C28H28ClN3O5S |
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| Molecular Weight | 554.07 g/mol |
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| Exact Mass | 553.14 |
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| IUPAC Name | ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate |
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| SMILES | CCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)scc12 |
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| InChI | InChI=1S/C28H28ClN3O5S/c1-6-36-26(34)23-21-15-38-24(30-27(35)28(4,5)37-20-13-9-18(29)10-14-20)22(21)25(33)32(31-23)19-11-7-17(8-12-19)16(2)3/h7-16H,6H2,1-5H3,(H,30,35) |
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| InChIKey | IQMXYPSCUPFSRA-UHFFFAOYSA-N |
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| XLogP | 6.20 |
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| TPSA | 99.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 554.07 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate (CID 121030721) is ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)scc12.
What is the InChIKey of ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is IQMXYPSCUPFSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O5S/c1-6-36-26(34)23-21-15-38-24(30-27(35)28(4,5)37-20-13-9-18(29)10-14-20)22(21)25(33)32(31-23)19-11-7-17(8-12-19)16(2)3/h7-16H,6H2,1-5H3,(H,30,35).
What are the key properties of ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 554.07 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121030721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).