About (5Z)-2-[5-(dimethylamino)thiophen-2-yl]-5-(5-dimethylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate
(5Z)-2-[5-(dimethylamino)thiophen-2-yl]-5-(5-dimethylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate (PubChem CID 15135316) has the molecular formula C17H16N2O3S2
and a molecular weight of 360.46 g/mol. Its IUPAC name is (5Z)-2-[5-(dimethylamino)thiophen-2-yl]-5-(5-dimethylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate.
Molecular Properties
| Compound Name | (5Z)-2-[5-(dimethylamino)thiophen-2-yl]-5-(5-dimethylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate |
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| PubChem CID | 15135316 |
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| Molecular Formula | C17H16N2O3S2 |
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| Molecular Weight | 360.46 g/mol |
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| Exact Mass | 360.06 |
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| IUPAC Name | (5Z)-2-[5-(dimethylamino)thiophen-2-yl]-5-(5-dimethylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate |
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| SMILES | CN(C)c1ccc(C2=C([O-])/C(=C3\C=CC(=[N+](C)C)S3)C(=O)C2=O)s1 |
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| InChI | InChI=1S/C17H16N2O3S2/c1-18(2)11-7-5-9(23-11)13-15(20)14(17(22)16(13)21)10-6-8-12(24-10)19(3)4/h5-8H,1-4H3 |
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| InChIKey | GTSALPRZWAXKTH-UHFFFAOYSA-N |
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| XLogP | 1.26 |
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| TPSA | 63.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 24 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 360.46 |
| LogP ≤ 5 | 1.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-2-[5-(dimethylamino)thiophen-2-yl]-5-(5-dimethylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate?
The IUPAC name of (5Z)-2-[5-(dimethylamino)thiophen-2-yl]-5-(5-dimethylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate (CID 15135316) is (5Z)-2-[5-(dimethylamino)thiophen-2-yl]-5-(5-dimethylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate.
What is the SMILES notation for (5Z)-2-[5-(dimethylamino)thiophen-2-yl]-5-(5-dimethylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate?
The canonical SMILES for (5Z)-2-[5-(dimethylamino)thiophen-2-yl]-5-(5-dimethylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate is CN(C)c1ccc(C2=C([O-])/C(=C3\C=CC(=[N+](C)C)S3)C(=O)C2=O)s1.
What is the InChIKey of (5Z)-2-[5-(dimethylamino)thiophen-2-yl]-5-(5-dimethylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate?
The InChIKey is GTSALPRZWAXKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-18(2)11-7-5-9(23-11)13-15(20)14(17(22)16(13)21)10-6-8-12(24-10)19(3)4/h5-8H,1-4H3.
What are the key properties of (5Z)-2-[5-(dimethylamino)thiophen-2-yl]-5-(5-dimethylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate?
(5Z)-2-[5-(dimethylamino)thiophen-2-yl]-5-(5-dimethylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate has a molecular weight of 360.46 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[5-(dimethylamino)thiophen-2-yl]-5-(5-dimethylazaniumylidenethiophen-2-ylidene)-3,4-dioxocyclopenten-1-olate is sourced from PubChem (CID 15135316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).