About ethyl 3-[[(2-chloro-6-fluorophenyl)methoxyamino]methylideneamino]-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate
ethyl 3-[[(2-chloro-6-fluorophenyl)methoxyamino]methylideneamino]-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 2765719) has the molecular formula C20H20ClFN4O3S
and a molecular weight of 450.92 g/mol. Its IUPAC name is ethyl 3-[[(2-chloro-6-fluorophenyl)methoxyamino]methylideneamino]-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 3-[[(2-chloro-6-fluorophenyl)methoxyamino]methylideneamino]-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate |
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| PubChem CID | 2765719 |
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| Molecular Formula | C20H20ClFN4O3S |
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| Molecular Weight | 450.92 g/mol |
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| Exact Mass | 450.09 |
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| IUPAC Name | ethyl 3-[[(2-chloro-6-fluorophenyl)methoxyamino]methylideneamino]-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate |
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| SMILES | CCOC(=O)c1sc2nccc(N(C)C)c2c1/N=C/NOCc1c(F)cccc1Cl |
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| InChI | InChI=1S/C20H20ClFN4O3S/c1-4-28-20(27)18-17(16-15(26(2)3)8-9-23-19(16)30-18)24-11-25-29-10-12-13(21)6-5-7-14(12)22/h5-9,11H,4,10H2,1-3H3,(H,24,25) |
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| InChIKey | VEAYDOSOMBDWNQ-UHFFFAOYSA-N |
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| XLogP | 4.71 |
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| TPSA | 76.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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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 | 450.92 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 ethyl 3-[[(2-chloro-6-fluorophenyl)methoxyamino]methylideneamino]-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[[(2-chloro-6-fluorophenyl)methoxyamino]methylideneamino]-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate (CID 2765719) is ethyl 3-[[(2-chloro-6-fluorophenyl)methoxyamino]methylideneamino]-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[[(2-chloro-6-fluorophenyl)methoxyamino]methylideneamino]-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[[(2-chloro-6-fluorophenyl)methoxyamino]methylideneamino]-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nccc(N(C)C)c2c1/N=C/NOCc1c(F)cccc1Cl.
What is the InChIKey of ethyl 3-[[(2-chloro-6-fluorophenyl)methoxyamino]methylideneamino]-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is VEAYDOSOMBDWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3S/c1-4-28-20(27)18-17(16-15(26(2)3)8-9-23-19(16)30-18)24-11-25-29-10-12-13(21)6-5-7-14(12)22/h5-9,11H,4,10H2,1-3H3,(H,24,25).
What are the key properties of ethyl 3-[[(2-chloro-6-fluorophenyl)methoxyamino]methylideneamino]-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-[[(2-chloro-6-fluorophenyl)methoxyamino]methylideneamino]-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 450.92 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2-chloro-6-fluorophenyl)methoxyamino]methylideneamino]-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 2765719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).