About 4-(5-chlorothiophen-2-yl)-N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-1H-pyrrole-3-carboxamide
4-(5-chlorothiophen-2-yl)-N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 136572415) has the molecular formula C17H15ClN6O3S
and a molecular weight of 418.87 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-1H-pyrrole-3-carboxamide.
Molecular Properties
| Compound Name | 4-(5-chlorothiophen-2-yl)-N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-1H-pyrrole-3-carboxamide |
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| PubChem CID | 136572415 |
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| Molecular Formula | C17H15ClN6O3S |
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| Molecular Weight | 418.87 g/mol |
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| Exact Mass | 418.06 |
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| IUPAC Name | 4-(5-chlorothiophen-2-yl)-N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-1H-pyrrole-3-carboxamide |
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| SMILES | Cn1ccnc1C1(CNC(=O)c2c[nH]cc2-c2ccc(Cl)s2)NC(=O)NC1=O |
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| InChI | InChI=1S/C17H15ClN6O3S/c1-24-5-4-20-14(24)17(15(26)22-16(27)23-17)8-21-13(25)10-7-19-6-9(10)11-2-3-12(18)28-11/h2-7,19H,8H2,1H3,(H,21,25)(H2,22,23,26,27) |
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| InChIKey | JHULRWSZRHAGLV-UHFFFAOYSA-N |
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| XLogP | 1.59 |
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| TPSA | 120.91 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 28 |
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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 | 418.87 |
| LogP ≤ 5 | 1.59 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-1H-pyrrole-3-carboxamide (CID 136572415) is 4-(5-chlorothiophen-2-yl)-N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-1H-pyrrole-3-carboxamide is Cn1ccnc1C1(CNC(=O)c2c[nH]cc2-c2ccc(Cl)s2)NC(=O)NC1=O.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is JHULRWSZRHAGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O3S/c1-24-5-4-20-14(24)17(15(26)22-16(27)23-17)8-21-13(25)10-7-19-6-9(10)11-2-3-12(18)28-11/h2-7,19H,8H2,1H3,(H,21,25)(H2,22,23,26,27).
What are the key properties of 4-(5-chlorothiophen-2-yl)-N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-1H-pyrrole-3-carboxamide?
4-(5-chlorothiophen-2-yl)-N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 418.87 g/mol, XLogP of 1.59, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 136572415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).