About N-[[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide
N-[[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide (PubChem CID 24954919) has the molecular formula C25H23N3O5S
and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide |
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| PubChem CID | 24954919 |
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| Molecular Formula | C25H23N3O5S |
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| Molecular Weight | 477.54 g/mol |
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| Exact Mass | 477.14 |
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| IUPAC Name | N-[[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide |
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| SMILES | CN(CCO)C(=O)C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(O)c2)c1)c1ccccc1 |
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| InChI | InChI=1S/C25H23N3O5S/c1-28(12-13-29)24(31)18-34(33,23-8-3-2-4-9-23)27-25(32)21-14-20(16-26-17-21)11-10-19-6-5-7-22(30)15-19/h2-9,14-17,29-30H,12-13,18H2,1H3/t34-/m0/s1 |
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| InChIKey | VHTPPEFBRJAWDP-UMSFTDKQSA-N |
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| XLogP | 2.31 |
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| TPSA | 120.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 477.54 |
| LogP ≤ 5 | 2.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide (CID 24954919) is N-[[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide is CN(CCO)C(=O)C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(O)c2)c1)c1ccccc1.
What is the InChIKey of N-[[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide?
The InChIKey is VHTPPEFBRJAWDP-UMSFTDKQSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-28(12-13-29)24(31)18-34(33,23-8-3-2-4-9-23)27-25(32)21-14-20(16-26-17-21)11-10-19-6-5-7-22(30)15-19/h2-9,14-17,29-30H,12-13,18H2,1H3/t34-/m0/s1.
What are the key properties of N-[[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide?
N-[[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 24954919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).