About ethyl 2-ethyl-5-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)amino]-2-sulfanylideneacetyl]amino]thiophene-3-carboxylate
ethyl 2-ethyl-5-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)amino]-2-sulfanylideneacetyl]amino]thiophene-3-carboxylate (PubChem CID 11589781) has the molecular formula C14H15N3O4S4
and a molecular weight of 417.56 g/mol. Its IUPAC name is ethyl 2-ethyl-5-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)amino]-2-sulfanylideneacetyl]amino]thiophene-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 2-ethyl-5-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)amino]-2-sulfanylideneacetyl]amino]thiophene-3-carboxylate |
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| PubChem CID | 11589781 |
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| Molecular Formula | C14H15N3O4S4 |
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| Molecular Weight | 417.56 g/mol |
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| Exact Mass | 416.99 |
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| IUPAC Name | ethyl 2-ethyl-5-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)amino]-2-sulfanylideneacetyl]amino]thiophene-3-carboxylate |
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| SMILES | CCOC(=O)c1cc(NC(=O)C(=S)NN2C(=O)CSC2=S)sc1CC |
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| InChI | InChI=1S/C14H15N3O4S4/c1-3-8-7(13(20)21-4-2)5-9(25-8)15-11(19)12(22)16-17-10(18)6-24-14(17)23/h5H,3-4,6H2,1-2H3,(H,15,19)(H,16,22) |
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| InChIKey | VRCCACXDXAQEEV-UHFFFAOYSA-N |
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| XLogP | 2.12 |
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| TPSA | 87.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 25 |
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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 | 417.56 |
| LogP ≤ 5 | 2.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-ethyl-5-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)amino]-2-sulfanylideneacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-ethyl-5-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)amino]-2-sulfanylideneacetyl]amino]thiophene-3-carboxylate (CID 11589781) is ethyl 2-ethyl-5-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)amino]-2-sulfanylideneacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-5-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)amino]-2-sulfanylideneacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-ethyl-5-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)amino]-2-sulfanylideneacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(NC(=O)C(=S)NN2C(=O)CSC2=S)sc1CC.
What is the InChIKey of ethyl 2-ethyl-5-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)amino]-2-sulfanylideneacetyl]amino]thiophene-3-carboxylate?
The InChIKey is VRCCACXDXAQEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S4/c1-3-8-7(13(20)21-4-2)5-9(25-8)15-11(19)12(22)16-17-10(18)6-24-14(17)23/h5H,3-4,6H2,1-2H3,(H,15,19)(H,16,22).
What are the key properties of ethyl 2-ethyl-5-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)amino]-2-sulfanylideneacetyl]amino]thiophene-3-carboxylate?
ethyl 2-ethyl-5-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)amino]-2-sulfanylideneacetyl]amino]thiophene-3-carboxylate has a molecular weight of 417.56 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-5-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)amino]-2-sulfanylideneacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 11589781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).