About [2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylate
[2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylate (PubChem CID 87483934) has the molecular formula C40H25FN4O8S2
and a molecular weight of 772.79 g/mol. Its IUPAC name is [2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylate.
Molecular Properties
| Compound Name | [2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylate |
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| PubChem CID | 87483934 |
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| Molecular Formula | C40H25FN4O8S2 |
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| Molecular Weight | 772.79 g/mol |
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| Exact Mass | 772.11 |
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| IUPAC Name | [2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylate |
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| SMILES | CCOc1ccc(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)OC(=O)c2c(-c3ccc(F)nc3)csc2NC(=O)c2cc3ccccc3o2)cn1 |
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| InChI | InChI=1S/C40H25FN4O8S2/c1-2-50-32-14-12-24(18-43-32)26-20-55-38(45-36(47)30-16-22-8-4-6-10-28(22)52-30)34(26)40(49)53-39(48)33-25(23-11-13-31(41)42-17-23)19-54-37(33)44-35(46)29-15-21-7-3-5-9-27(21)51-29/h3-20H,2H2,1H3,(H,44,46)(H,45,47) |
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| InChIKey | AAZLKAQAUPLBRN-UHFFFAOYSA-N |
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| XLogP | 9.47 |
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| TPSA | 162.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 772.79 |
| LogP ≤ 5 | 9.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylate?
The IUPAC name of [2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylate (CID 87483934) is [2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylate.
What is the SMILES notation for [2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylate?
The canonical SMILES for [2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylate is CCOc1ccc(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)OC(=O)c2c(-c3ccc(F)nc3)csc2NC(=O)c2cc3ccccc3o2)cn1.
What is the InChIKey of [2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylate?
The InChIKey is AAZLKAQAUPLBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25FN4O8S2/c1-2-50-32-14-12-24(18-43-32)26-20-55-38(45-36(47)30-16-22-8-4-6-10-28(22)52-30)34(26)40(49)53-39(48)33-25(23-11-13-31(41)42-17-23)19-54-37(33)44-35(46)29-15-21-7-3-5-9-27(21)51-29/h3-20H,2H2,1H3,(H,44,46)(H,45,47).
What are the key properties of [2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylate?
[2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylate has a molecular weight of 772.79 g/mol, XLogP of 9.47, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylate is sourced from PubChem (CID 87483934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).