About 2-[(2Z)-2-[(1-methyl-2-thiophen-2-ylthieno[2,3-d]imidazol-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
2-[(2Z)-2-[(1-methyl-2-thiophen-2-ylthieno[2,3-d]imidazol-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 170174420) has the molecular formula C23H12N4OS2
and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[(2Z)-2-[(1-methyl-2-thiophen-2-ylthieno[2,3-d]imidazol-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[(2Z)-2-[(1-methyl-2-thiophen-2-ylthieno[2,3-d]imidazol-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile |
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| PubChem CID | 170174420 |
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| Molecular Formula | C23H12N4OS2 |
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| Molecular Weight | 424.51 g/mol |
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| Exact Mass | 424.05 |
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| IUPAC Name | 2-[(2Z)-2-[(1-methyl-2-thiophen-2-ylthieno[2,3-d]imidazol-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile |
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| SMILES | Cn1c(-c2cccs2)nc2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc21 |
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| InChI | InChI=1S/C23H12N4OS2/c1-27-18-10-14(30-23(18)26-22(27)19-7-4-8-29-19)9-17-20(13(11-24)12-25)15-5-2-3-6-16(15)21(17)28/h2-10H,1H3/b17-9- |
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| InChIKey | IVWAASRUARKJHH-MFOYZWKCSA-N |
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| XLogP | 5.44 |
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| TPSA | 82.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 424.51 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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-[(1-methyl-2-thiophen-2-ylthieno[2,3-d]imidazol-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[(1-methyl-2-thiophen-2-ylthieno[2,3-d]imidazol-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 170174420) is 2-[(2Z)-2-[(1-methyl-2-thiophen-2-ylthieno[2,3-d]imidazol-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[(1-methyl-2-thiophen-2-ylthieno[2,3-d]imidazol-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[(1-methyl-2-thiophen-2-ylthieno[2,3-d]imidazol-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile is Cn1c(-c2cccs2)nc2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc21.
What is the InChIKey of 2-[(2Z)-2-[(1-methyl-2-thiophen-2-ylthieno[2,3-d]imidazol-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is IVWAASRUARKJHH-MFOYZWKCSA-N. The full InChI is InChI=1S/C23H12N4OS2/c1-27-18-10-14(30-23(18)26-22(27)19-7-4-8-29-19)9-17-20(13(11-24)12-25)15-5-2-3-6-16(15)21(17)28/h2-10H,1H3/b17-9-.
What are the key properties of 2-[(2Z)-2-[(1-methyl-2-thiophen-2-ylthieno[2,3-d]imidazol-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[(1-methyl-2-thiophen-2-ylthieno[2,3-d]imidazol-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 424.51 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(1-methyl-2-thiophen-2-ylthieno[2,3-d]imidazol-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 170174420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).