About 2-[[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile
2-[[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 12040405) has the molecular formula C27H15N5OS2
and a molecular weight of 489.59 g/mol. Its IUPAC name is 2-[[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile |
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| PubChem CID | 12040405 |
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| Molecular Formula | C27H15N5OS2 |
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| Molecular Weight | 489.59 g/mol |
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| Exact Mass | 489.07 |
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| IUPAC Name | 2-[[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile |
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| SMILES | COc1ccc(-n2c(-c3ccc(C=C(C#N)C#N)s3)ccc2-c2ccc(C=C(C#N)C#N)s2)cc1 |
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| InChI | InChI=1S/C27H15N5OS2/c1-33-21-4-2-20(3-5-21)32-24(26-10-6-22(34-26)12-18(14-28)15-29)8-9-25(32)27-11-7-23(35-27)13-19(16-30)17-31/h2-13H,1H3 |
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| InChIKey | APWZWZAPKWMTNT-UHFFFAOYSA-N |
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| XLogP | 6.80 |
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| TPSA | 109.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 489.59 |
| LogP ≤ 5 | 6.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 12040405) is 2-[[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile is COc1ccc(-n2c(-c3ccc(C=C(C#N)C#N)s3)ccc2-c2ccc(C=C(C#N)C#N)s2)cc1.
What is the InChIKey of 2-[[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is APWZWZAPKWMTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N5OS2/c1-33-21-4-2-20(3-5-21)32-24(26-10-6-22(34-26)12-18(14-28)15-29)8-9-25(32)27-11-7-23(35-27)13-19(16-30)17-31/h2-13H,1H3.
What are the key properties of 2-[[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 489.59 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 12040405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).