About N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide
N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide (PubChem CID 58207634) has the molecular formula C29H30FN3O6S
and a molecular weight of 567.64 g/mol. Its IUPAC name is N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide.
Molecular Properties
| Compound Name | N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide |
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| PubChem CID | 58207634 |
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| Molecular Formula | C29H30FN3O6S |
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| Molecular Weight | 567.64 g/mol |
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| Exact Mass | 567.18 |
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| IUPAC Name | N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide |
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| SMILES | CCCOCCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cc1)C(C)=O |
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| InChI | InChI=1S/C29H30FN3O6S/c1-3-13-37-15-16-38-14-12-32(20(2)34)19-21-4-6-22(7-5-21)28-18-25-29(40-28)27(10-11-31-25)39-26-9-8-23(33(35)36)17-24(26)30/h4-11,17-18H,3,12-16,19H2,1-2H3 |
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| InChIKey | XXCPKACGRVDMMT-UHFFFAOYSA-N |
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| XLogP | 6.59 |
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| TPSA | 104.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.64 |
| LogP ≤ 5 | 6.59 |
| H-Bond Donors ≤ 5 | 0 |
| 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]-N-[2-(2-propoxyethoxy)ethyl]acetamide?
The IUPAC name of N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide (CID 58207634) is N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide.
What is the SMILES notation for N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide?
The canonical SMILES for N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide is CCCOCCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cc1)C(C)=O.
What is the InChIKey of N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide?
The InChIKey is XXCPKACGRVDMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O6S/c1-3-13-37-15-16-38-14-12-32(20(2)34)19-21-4-6-22(7-5-21)28-18-25-29(40-28)27(10-11-31-25)39-26-9-8-23(33(35)36)17-24(26)30/h4-11,17-18H,3,12-16,19H2,1-2H3.
What are the key properties of N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide?
N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide has a molecular weight of 567.64 g/mol, XLogP of 6.59, 14 rotatable bonds, 0 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]-N-[2-(2-propoxyethoxy)ethyl]acetamide is sourced from PubChem (CID 58207634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).