About (E)-1-[3-[2-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
(E)-1-[3-[2-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (PubChem CID 54703923) has the molecular formula C27H25N4O5S+
and a molecular weight of 517.59 g/mol. Its IUPAC name is (E)-1-[3-[2-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.
Molecular Properties
| Compound Name | (E)-1-[3-[2-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium |
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| PubChem CID | 54703923 |
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| Molecular Formula | C27H25N4O5S+ |
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| Molecular Weight | 517.59 g/mol |
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| Exact Mass | 517.15 |
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| IUPAC Name | (E)-1-[3-[2-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium |
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| SMILES | CCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccccc2)cc1N(C(=O)OC(C)(C)C)c1ccccc1C#N |
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| InChI | InChI=1S/C27H24N4O5S/c1-5-35-25(33)22(30-29)23(32)24-20(15-21(37-24)17-11-7-6-8-12-17)31(26(34)36-27(2,3)4)19-14-10-9-13-18(19)16-28/h6-15H,5H2,1-4H3/p+1 |
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| InChIKey | HJRLHFJBXPNSHI-UHFFFAOYSA-O |
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| XLogP | 7.00 |
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| TPSA | 128.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.59 |
| LogP ≤ 5 | 7.00 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[3-[2-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The IUPAC name of (E)-1-[3-[2-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (CID 54703923) is (E)-1-[3-[2-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.
What is the SMILES notation for (E)-1-[3-[2-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The canonical SMILES for (E)-1-[3-[2-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is CCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccccc2)cc1N(C(=O)OC(C)(C)C)c1ccccc1C#N.
What is the InChIKey of (E)-1-[3-[2-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The InChIKey is HJRLHFJBXPNSHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H24N4O5S/c1-5-35-25(33)22(30-29)23(32)24-20(15-21(37-24)17-11-7-6-8-12-17)31(26(34)36-27(2,3)4)19-14-10-9-13-18(19)16-28/h6-15H,5H2,1-4H3/p+1.
What are the key properties of (E)-1-[3-[2-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
(E)-1-[3-[2-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium has a molecular weight of 517.59 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[2-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-phenylthiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 54703923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).