About ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate
ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 171457487) has the molecular formula C25H37NO3SSi
and a molecular weight of 459.73 g/mol. Its IUPAC name is ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate.
Molecular Properties
| Compound Name | ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate |
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| PubChem CID | 171457487 |
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| Molecular Formula | C25H37NO3SSi |
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| Molecular Weight | 459.73 g/mol |
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| Exact Mass | 459.23 |
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| IUPAC Name | ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate |
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| SMILES | CCOC(=O)c1sc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2c1CC/C(=C\N(C)C)C2=O |
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| InChI | InChI=1S/C25H37NO3SSi/c1-10-29-25(28)24-20-12-11-19(15-26(8)9)23(27)22(20)21(30-24)13-14-31(16(2)3,17(4)5)18(6)7/h15-18H,10-12H2,1-9H3/b19-15+ |
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| InChIKey | RSBQGZZEHMNQHO-XDJHFCHBSA-N |
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| XLogP | 6.07 |
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| TPSA | 46.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 459.73 |
| LogP ≤ 5 | 6.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate (CID 171457487) is ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2c1CC/C(=C\N(C)C)C2=O.
What is the InChIKey of ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is RSBQGZZEHMNQHO-XDJHFCHBSA-N. The full InChI is InChI=1S/C25H37NO3SSi/c1-10-29-25(28)24-20-12-11-19(15-26(8)9)23(27)22(20)21(30-24)13-14-31(16(2)3,17(4)5)18(6)7/h15-18H,10-12H2,1-9H3/b19-15+.
What are the key properties of ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate?
ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 459.73 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 171457487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).