About ethyl 3-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]propanoate
ethyl 3-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]propanoate (PubChem CID 25205108) has the molecular formula C22H24FIN4O4S2
and a molecular weight of 618.49 g/mol. Its IUPAC name is ethyl 3-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]propanoate.
Molecular Properties
| Compound Name | ethyl 3-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]propanoate |
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| PubChem CID | 25205108 |
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| Molecular Formula | C22H24FIN4O4S2 |
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| Molecular Weight | 618.49 g/mol |
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| Exact Mass | 618.03 |
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| IUPAC Name | ethyl 3-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]propanoate |
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| SMILES | CCOC(=O)CCNCC1CN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1 |
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| InChI | InChI=1S/C22H24FIN4O4S2/c1-2-32-19(29)7-9-25-11-14-12-28(13-14)34(30,31)20-16-4-3-8-26-21(16)33-22(20)27-18-6-5-15(24)10-17(18)23/h3-6,8,10,14,25,27H,2,7,9,11-13H2,1H3 |
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| InChIKey | GPZCLGWUACQZDR-UHFFFAOYSA-N |
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| XLogP | 3.95 |
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| TPSA | 100.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 618.49 |
| LogP ≤ 5 | 3.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]propanoate?
The IUPAC name of ethyl 3-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]propanoate (CID 25205108) is ethyl 3-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]propanoate?
The canonical SMILES for ethyl 3-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]propanoate is CCOC(=O)CCNCC1CN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1.
What is the InChIKey of ethyl 3-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]propanoate?
The InChIKey is GPZCLGWUACQZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FIN4O4S2/c1-2-32-19(29)7-9-25-11-14-12-28(13-14)34(30,31)20-16-4-3-8-26-21(16)33-22(20)27-18-6-5-15(24)10-17(18)23/h3-6,8,10,14,25,27H,2,7,9,11-13H2,1H3.
What are the key properties of ethyl 3-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]propanoate?
ethyl 3-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]propanoate has a molecular weight of 618.49 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]methylamino]propanoate is sourced from PubChem (CID 25205108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).