About ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 44892931) has the molecular formula C31H29N3O5S
and a molecular weight of 555.66 g/mol. Its IUPAC name is ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate |
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| PubChem CID | 44892931 |
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| Molecular Formula | C31H29N3O5S |
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| Molecular Weight | 555.66 g/mol |
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| Exact Mass | 555.18 |
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| IUPAC Name | ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)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)c3c(OCC)ccc4ccccc34)scc12 |
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| InChI | InChI=1S/C31H29N3O5S/c1-5-38-24-16-13-20-9-7-8-10-22(20)25(24)28(35)32-29-26-23(17-40-29)27(31(37)39-6-2)33-34(30(26)36)21-14-11-19(12-15-21)18(3)4/h7-18H,5-6H2,1-4H3,(H,32,35) |
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| InChIKey | QCYIDWSYPLAWDS-UHFFFAOYSA-N |
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| XLogP | 6.55 |
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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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.66 |
| LogP ≤ 5 | 6.55 |
| 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-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate (CID 44892931) is ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)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)c3c(OCC)ccc4ccccc34)scc12.
What is the InChIKey of ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is QCYIDWSYPLAWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5S/c1-5-38-24-16-13-20-9-7-8-10-22(20)25(24)28(35)32-29-26-23(17-40-29)27(31(37)39-6-2)33-34(30(26)36)21-14-11-19(12-15-21)18(3)4/h7-18H,5-6H2,1-4H3,(H,32,35).
What are the key properties of ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 555.66 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 44892931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).