About N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-(2-propoxyethoxy)ethanamine
N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-(2-propoxyethoxy)ethanamine (PubChem CID 58207678) has the molecular formula C27H28FN3O5S
and a molecular weight of 525.60 g/mol. Its IUPAC name is N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-(2-propoxyethoxy)ethanamine.
Molecular Properties
| Compound Name | N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-(2-propoxyethoxy)ethanamine |
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| PubChem CID | 58207678 |
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| Molecular Formula | C27H28FN3O5S |
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| Molecular Weight | 525.60 g/mol |
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| Exact Mass | 525.17 |
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| IUPAC Name | N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-(2-propoxyethoxy)ethanamine |
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| SMILES | CCCOCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cc1 |
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| InChI | InChI=1S/C27H28FN3O5S/c1-2-12-34-14-15-35-13-11-29-18-19-3-5-20(6-4-19)26-17-23-27(37-26)25(9-10-30-23)36-24-8-7-21(31(32)33)16-22(24)28/h3-10,16-17,29H,2,11-15,18H2,1H3 |
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| InChIKey | XDCUWHKUFLYCCA-UHFFFAOYSA-N |
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| XLogP | 6.34 |
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| TPSA | 95.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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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 | 525.60 |
| LogP ≤ 5 | 6.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-(2-propoxyethoxy)ethanamine?
The IUPAC name of N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-(2-propoxyethoxy)ethanamine (CID 58207678) is N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-(2-propoxyethoxy)ethanamine.
What is the SMILES notation for N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-(2-propoxyethoxy)ethanamine?
The canonical SMILES for N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-(2-propoxyethoxy)ethanamine is CCCOCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cc1.
What is the InChIKey of N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-(2-propoxyethoxy)ethanamine?
The InChIKey is XDCUWHKUFLYCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O5S/c1-2-12-34-14-15-35-13-11-29-18-19-3-5-20(6-4-19)26-17-23-27(37-26)25(9-10-30-23)36-24-8-7-21(31(32)33)16-22(24)28/h3-10,16-17,29H,2,11-15,18H2,1H3.
What are the key properties of N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-(2-propoxyethoxy)ethanamine?
N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-(2-propoxyethoxy)ethanamine has a molecular weight of 525.60 g/mol, XLogP of 6.34, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-(2-propoxyethoxy)ethanamine is sourced from PubChem (CID 58207678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).