About (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
(E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (PubChem CID 54705210) has the molecular formula C23H19N4O4S+
and a molecular weight of 447.50 g/mol. Its IUPAC name is (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.
Molecular Properties
| Compound Name | (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium |
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| PubChem CID | 54705210 |
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| Molecular Formula | C23H19N4O4S+ |
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| Molecular Weight | 447.50 g/mol |
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| Exact Mass | 447.11 |
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| IUPAC Name | (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-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(-c2ccc(OC)cc2)cc1Nc1ccc(C#N)cc1 |
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| InChI | InChI=1S/C23H18N4O4S/c1-3-31-23(29)20(27-25)21(28)22-18(26-16-8-4-14(13-24)5-9-16)12-19(32-22)15-6-10-17(30-2)11-7-15/h4-12H,3H2,1-2H3,(H-,26,28,29)/p+1 |
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| InChIKey | LZOKNGLSHGHSCX-UHFFFAOYSA-O |
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| XLogP | 5.68 |
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| TPSA | 119.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 447.50 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 2 |
| 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-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The IUPAC name of (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (CID 54705210) is (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.
What is the SMILES notation for (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The canonical SMILES for (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is CCOC(=O)/C([N+]#N)=C(\O)c1sc(-c2ccc(OC)cc2)cc1Nc1ccc(C#N)cc1.
What is the InChIKey of (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The InChIKey is LZOKNGLSHGHSCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18N4O4S/c1-3-31-23(29)20(27-25)21(28)22-18(26-16-8-4-14(13-24)5-9-16)12-19(32-22)15-6-10-17(30-2)11-7-15/h4-12H,3H2,1-2H3,(H-,26,28,29)/p+1.
What are the key properties of (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
(E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium has a molecular weight of 447.50 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(4-cyanoanilino)-5-(4-methoxyphenyl)thiophen-2-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 54705210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).