About ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate
ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate (PubChem CID 144948201) has the molecular formula C29H30N4O3S
and a molecular weight of 514.65 g/mol. Its IUPAC name is ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate.
Molecular Properties
| Compound Name | ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate |
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| PubChem CID | 144948201 |
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| Molecular Formula | C29H30N4O3S |
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| Molecular Weight | 514.65 g/mol |
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| Exact Mass | 514.20 |
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| IUPAC Name | ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate |
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| SMILES | [H]/N=C(\S/C(C)=N/[H])c1ccc(Oc2cc(C(C)=O)ccc2CN2CC(CCc3ccccn3)CC2=O)cc1 |
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| InChI | InChI=1S/C29H30N4O3S/c1-19(34)23-7-8-24(18-33-17-21(15-28(33)35)6-11-25-5-3-4-14-32-25)27(16-23)36-26-12-9-22(10-13-26)29(31)37-20(2)30/h3-5,7-10,12-14,16,21,30-31H,6,11,15,17-18H2,1-2H3/b30-20+,31-29- |
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| InChIKey | DQVQQKGPILSCLK-AZZLPYEISA-N |
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| XLogP | 6.11 |
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| TPSA | 107.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.65 |
| LogP ≤ 5 | 6.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate?
The IUPAC name of ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate (CID 144948201) is ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate.
What is the SMILES notation for ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate?
The canonical SMILES for ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate is [H]/N=C(\S/C(C)=N/[H])c1ccc(Oc2cc(C(C)=O)ccc2CN2CC(CCc3ccccn3)CC2=O)cc1.
What is the InChIKey of ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate?
The InChIKey is DQVQQKGPILSCLK-AZZLPYEISA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-19(34)23-7-8-24(18-33-17-21(15-28(33)35)6-11-25-5-3-4-14-32-25)27(16-23)36-26-12-9-22(10-13-26)29(31)37-20(2)30/h3-5,7-10,12-14,16,21,30-31H,6,11,15,17-18H2,1-2H3/b30-20+,31-29-.
What are the key properties of ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate?
ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate has a molecular weight of 514.65 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate is sourced from PubChem (CID 144948201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).