About (5Z)-1-butyl-5-[(3-tert-butyl-4-isocyano-5-methylthiophen-2-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
(5Z)-1-butyl-5-[(3-tert-butyl-4-isocyano-5-methylthiophen-2-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 58473487) has the molecular formula C22H25N3O2S
and a molecular weight of 395.53 g/mol. Its IUPAC name is (5Z)-1-butyl-5-[(3-tert-butyl-4-isocyano-5-methylthiophen-2-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
Molecular Properties
| Compound Name | (5Z)-1-butyl-5-[(3-tert-butyl-4-isocyano-5-methylthiophen-2-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile |
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| PubChem CID | 58473487 |
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| Molecular Formula | C22H25N3O2S |
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| Molecular Weight | 395.53 g/mol |
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| Exact Mass | 395.17 |
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| IUPAC Name | (5Z)-1-butyl-5-[(3-tert-butyl-4-isocyano-5-methylthiophen-2-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile |
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| SMILES | [C-]#[N+]c1c(C)sc(/C=C2\C(=O)N(CCCC)C(=O)C(C#N)=C2C)c1C(C)(C)C |
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| InChI | InChI=1S/C22H25N3O2S/c1-8-9-10-25-20(26)15(13(2)16(12-23)21(25)27)11-17-18(22(4,5)6)19(24-7)14(3)28-17/h11H,8-10H2,1-6H3/b15-11- |
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| InChIKey | YESMLHJMKNGNLV-PTNGSMBKSA-N |
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| XLogP | 5.30 |
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| TPSA | 65.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 395.53 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-1-butyl-5-[(3-tert-butyl-4-isocyano-5-methylthiophen-2-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-1-butyl-5-[(3-tert-butyl-4-isocyano-5-methylthiophen-2-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 58473487) is (5Z)-1-butyl-5-[(3-tert-butyl-4-isocyano-5-methylthiophen-2-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-1-butyl-5-[(3-tert-butyl-4-isocyano-5-methylthiophen-2-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-1-butyl-5-[(3-tert-butyl-4-isocyano-5-methylthiophen-2-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is [C-]#[N+]c1c(C)sc(/C=C2\C(=O)N(CCCC)C(=O)C(C#N)=C2C)c1C(C)(C)C.
What is the InChIKey of (5Z)-1-butyl-5-[(3-tert-butyl-4-isocyano-5-methylthiophen-2-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is YESMLHJMKNGNLV-PTNGSMBKSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-8-9-10-25-20(26)15(13(2)16(12-23)21(25)27)11-17-18(22(4,5)6)19(24-7)14(3)28-17/h11H,8-10H2,1-6H3/b15-11-.
What are the key properties of (5Z)-1-butyl-5-[(3-tert-butyl-4-isocyano-5-methylthiophen-2-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5Z)-1-butyl-5-[(3-tert-butyl-4-isocyano-5-methylthiophen-2-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 395.53 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-butyl-5-[(3-tert-butyl-4-isocyano-5-methylthiophen-2-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 58473487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).