About ethyl 2-[[6-[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate
ethyl 2-[[6-[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate (PubChem CID 58451966) has the molecular formula C22H26N4O6S2
and a molecular weight of 506.61 g/mol. Its IUPAC name is ethyl 2-[[6-[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate.
Molecular Properties
| Compound Name | ethyl 2-[[6-[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate |
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| PubChem CID | 58451966 |
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| Molecular Formula | C22H26N4O6S2 |
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| Molecular Weight | 506.61 g/mol |
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| Exact Mass | 506.13 |
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| IUPAC Name | ethyl 2-[[6-[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate |
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| SMILES | CCOC(=O)C(CS)NC(=O)c1cccc(-c2cccc(C(=O)NC(CS)C(=O)OCC)n2)n1 |
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| InChI | InChI=1S/C22H26N4O6S2/c1-3-31-21(29)17(11-33)25-19(27)15-9-5-7-13(23-15)14-8-6-10-16(24-14)20(28)26-18(12-34)22(30)32-4-2/h5-10,17-18,33-34H,3-4,11-12H2,1-2H3,(H,25,27)(H,26,28) |
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| InChIKey | QDJSPJAIFVTXRK-UHFFFAOYSA-N |
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| XLogP | 1.33 |
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| TPSA | 136.58 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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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 | 506.61 |
| LogP ≤ 5 | 1.33 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[[6-[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate?
The IUPAC name of ethyl 2-[[6-[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate (CID 58451966) is ethyl 2-[[6-[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[[6-[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl 2-[[6-[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate is CCOC(=O)C(CS)NC(=O)c1cccc(-c2cccc(C(=O)NC(CS)C(=O)OCC)n2)n1.
What is the InChIKey of ethyl 2-[[6-[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate?
The InChIKey is QDJSPJAIFVTXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S2/c1-3-31-21(29)17(11-33)25-19(27)15-9-5-7-13(23-15)14-8-6-10-16(24-14)20(28)26-18(12-34)22(30)32-4-2/h5-10,17-18,33-34H,3-4,11-12H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of ethyl 2-[[6-[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate?
ethyl 2-[[6-[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate has a molecular weight of 506.61 g/mol, XLogP of 1.33, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 58451966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).