About ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate
ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate (PubChem CID 164820311) has the molecular formula C27H28N4O5S
and a molecular weight of 520.61 g/mol. Its IUPAC name is ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate.
Molecular Properties
| Compound Name | ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate |
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| PubChem CID | 164820311 |
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| Molecular Formula | C27H28N4O5S |
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| Molecular Weight | 520.61 g/mol |
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| Exact Mass | 520.18 |
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| IUPAC Name | ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate |
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| SMILES | CCCCOc1c(C(=O)OCC)c2sccc2n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c1=O |
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| InChI | InChI=1S/C27H28N4O5S/c1-4-6-10-36-24-23(27(33)35-5-2)25-21(9-11-37-25)31(26(24)32)17-19-14-29-30(16-19)15-18-7-8-20(13-28)22(12-18)34-3/h7-9,11-12,14,16H,4-6,10,15,17H2,1-3H3 |
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| InChIKey | TYKWHZOWKOQFFG-UHFFFAOYSA-N |
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| XLogP | 4.59 |
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| TPSA | 108.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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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 | 520.61 |
| LogP ≤ 5 | 4.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The IUPAC name of ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate (CID 164820311) is ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The canonical SMILES for ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate is CCCCOc1c(C(=O)OCC)c2sccc2n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c1=O.
What is the InChIKey of ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The InChIKey is TYKWHZOWKOQFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-4-6-10-36-24-23(27(33)35-5-2)25-21(9-11-37-25)31(26(24)32)17-19-14-29-30(16-19)15-18-7-8-20(13-28)22(12-18)34-3/h7-9,11-12,14,16H,4-6,10,15,17H2,1-3H3.
What are the key properties of ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate?
ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate has a molecular weight of 520.61 g/mol, XLogP of 4.59, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 164820311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).