About 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 170174618) has the molecular formula C25H11ClN2O2S
and a molecular weight of 438.90 g/mol. Its IUPAC name is 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile |
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| PubChem CID | 170174618 |
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| Molecular Formula | C25H11ClN2O2S |
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| Molecular Weight | 438.90 g/mol |
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| Exact Mass | 438.02 |
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| IUPAC Name | 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile |
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| SMILES | N#CC(C#N)=C1/C(=C/c2cc3oc(-c4ccc(Cl)cc4)cc3s2)C(=O)c2ccccc21 |
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| InChI | InChI=1S/C25H11ClN2O2S/c26-16-7-5-14(6-8-16)21-11-23-22(30-21)10-17(31-23)9-20-24(15(12-27)13-28)18-3-1-2-4-19(18)25(20)29/h1-11H/b20-9- |
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| InChIKey | HVPHPZFBWAKRMF-UKWGHVSLSA-N |
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| XLogP | 6.90 |
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| TPSA | 77.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 2 |
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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 | 438.90 |
| LogP ≤ 5 | 6.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_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 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 170174618) is 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is N#CC(C#N)=C1/C(=C/c2cc3oc(-c4ccc(Cl)cc4)cc3s2)C(=O)c2ccccc21.
What is the InChIKey of 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is HVPHPZFBWAKRMF-UKWGHVSLSA-N. The full InChI is InChI=1S/C25H11ClN2O2S/c26-16-7-5-14(6-8-16)21-11-23-22(30-21)10-17(31-23)9-20-24(15(12-27)13-28)18-3-1-2-4-19(18)25(20)29/h1-11H/b20-9-.
What are the key properties of 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 438.90 g/mol, XLogP of 6.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 170174618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).