About N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide
N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide (PubChem CID 91203069) has the molecular formula C20H13Cl2FN6OS
and a molecular weight of 475.34 g/mol. Its IUPAC name is N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide.
Molecular Properties
| Compound Name | N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide |
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| PubChem CID | 91203069 |
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| Molecular Formula | C20H13Cl2FN6OS |
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| Molecular Weight | 475.34 g/mol |
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| Exact Mass | 474.02 |
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| IUPAC Name | N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide |
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| SMILES | [H]/N=C/N=C(\N)c1sc(-c2cc(NC(C)=O)ncc2F)c(C#N)c1-c1ccc(Cl)cc1Cl |
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| InChI | InChI=1S/C20H13Cl2FN6OS/c1-9(30)29-16-5-12(15(23)7-27-16)18-13(6-24)17(19(31-18)20(26)28-8-25)11-3-2-10(21)4-14(11)22/h2-5,7-8H,1H3,(H3,25,26,28)(H,27,29,30) |
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| InChIKey | OVSIRLBNZDSCDB-UHFFFAOYSA-N |
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| XLogP | 5.07 |
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| TPSA | 128.01 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 475.34 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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 N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide (CID 91203069) is N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide is [H]/N=C/N=C(\N)c1sc(-c2cc(NC(C)=O)ncc2F)c(C#N)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide?
The InChIKey is OVSIRLBNZDSCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2FN6OS/c1-9(30)29-16-5-12(15(23)7-27-16)18-13(6-24)17(19(31-18)20(26)28-8-25)11-3-2-10(21)4-14(11)22/h2-5,7-8H,1H3,(H3,25,26,28)(H,27,29,30).
What are the key properties of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide?
N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide has a molecular weight of 475.34 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide is sourced from PubChem (CID 91203069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).