About (E)-3-[3-[(E)-2-[5-[4-[4-[5-[(E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-methylisoindol-1-yl]ethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-2-methylisoindol-1-yl]-2-cyanoprop-2-enoic acid
(E)-3-[3-[(E)-2-[5-[4-[4-[5-[(E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-methylisoindol-1-yl]ethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-2-methylisoindol-1-yl]-2-cyanoprop-2-enoic acid (PubChem CID 90349837) has the molecular formula C57H41N5O5S2
and a molecular weight of 940.12 g/mol. Its IUPAC name is (E)-3-[3-[(E)-2-[5-[4-[4-[5-[(E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-methylisoindol-1-yl]ethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-2-methylisoindol-1-yl]-2-cyanoprop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[3-[(E)-2-[5-[4-[4-[5-[(E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-methylisoindol-1-yl]ethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-2-methylisoindol-1-yl]-2-cyanoprop-2-enoic acid |
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| PubChem CID | 90349837 |
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| Molecular Formula | C57H41N5O5S2 |
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| Molecular Weight | 940.12 g/mol |
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| Exact Mass | 939.25 |
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| IUPAC Name | (E)-3-[3-[(E)-2-[5-[4-[4-[5-[(E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-methylisoindol-1-yl]ethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-2-methylisoindol-1-yl]-2-cyanoprop-2-enoic acid |
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| SMILES | COc1ccc(N(c2ccc(-c3ccc(/C=C/c4c5ccccc5c(/C=C(\C#N)C(=O)O)n4C)s3)cc2)c2ccc(-c3ccc(/C=C/c4c5ccccc5c(/C=C(\C#N)C(=O)O)n4C)s3)cc2)cc1 |
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| InChI | InChI=1S/C57H41N5O5S2/c1-60-50(46-8-4-6-10-48(46)52(60)32-38(34-58)56(63)64)28-24-44-26-30-54(68-44)36-12-16-40(17-13-36)62(42-20-22-43(67-3)23-21-42)41-18-14-37(15-19-41)55-31-27-45(69-55)25-29-51-47-9-5-7-11-49(47)53(61(51)2)33-39(35-59)57(65)66/h4-33H,1-3H3,(H,63,64)(H,65,66)/b28-24+,29-25+,38-32+,39-33+ |
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| InChIKey | AAKCMEDAWPPHDI-PCKZLHQGSA-N |
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| XLogP | 13.93 |
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| TPSA | 144.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 69 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 940.12 |
| LogP ≤ 5 | 13.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-3-[3-[(E)-2-[5-[4-[4-[5-[(E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-methylisoindol-1-yl]ethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-2-methylisoindol-1-yl]-2-cyanoprop-2-enoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[3-[(E)-2-[5-[4-[4-[5-[(E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-methylisoindol-1-yl]ethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-2-methylisoindol-1-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(E)-2-[5-[4-[4-[5-[(E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-methylisoindol-1-yl]ethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-2-methylisoindol-1-yl]-2-cyanoprop-2-enoic acid (CID 90349837) is (E)-3-[3-[(E)-2-[5-[4-[4-[5-[(E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-methylisoindol-1-yl]ethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-2-methylisoindol-1-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(E)-2-[5-[4-[4-[5-[(E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-methylisoindol-1-yl]ethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-2-methylisoindol-1-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(E)-2-[5-[4-[4-[5-[(E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-methylisoindol-1-yl]ethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-2-methylisoindol-1-yl]-2-cyanoprop-2-enoic acid is COc1ccc(N(c2ccc(-c3ccc(/C=C/c4c5ccccc5c(/C=C(\C#N)C(=O)O)n4C)s3)cc2)c2ccc(-c3ccc(/C=C/c4c5ccccc5c(/C=C(\C#N)C(=O)O)n4C)s3)cc2)cc1.
What is the InChIKey of (E)-3-[3-[(E)-2-[5-[4-[4-[5-[(E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-methylisoindol-1-yl]ethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-2-methylisoindol-1-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is AAKCMEDAWPPHDI-PCKZLHQGSA-N. The full InChI is InChI=1S/C57H41N5O5S2/c1-60-50(46-8-4-6-10-48(46)52(60)32-38(34-58)56(63)64)28-24-44-26-30-54(68-44)36-12-16-40(17-13-36)62(42-20-22-43(67-3)23-21-42)41-18-14-37(15-19-41)55-31-27-45(69-55)25-29-51-47-9-5-7-11-49(47)53(61(51)2)33-39(35-59)57(65)66/h4-33H,1-3H3,(H,63,64)(H,65,66)/b28-24+,29-25+,38-32+,39-33+.
What are the key properties of (E)-3-[3-[(E)-2-[5-[4-[4-[5-[(E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-methylisoindol-1-yl]ethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-2-methylisoindol-1-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[3-[(E)-2-[5-[4-[4-[5-[(E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-methylisoindol-1-yl]ethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-2-methylisoindol-1-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 940.12 g/mol, XLogP of 13.93, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(E)-2-[5-[4-[4-[5-[(E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-methylisoindol-1-yl]ethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-2-methylisoindol-1-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 90349837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).