About (1E)-2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate
(1E)-2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53294652) has the molecular formula C17H13N7O3S
and a molecular weight of 395.40 g/mol. Its IUPAC name is (1E)-2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate.
Molecular Properties
| Compound Name | (1E)-2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate |
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| PubChem CID | 53294652 |
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| Molecular Formula | C17H13N7O3S |
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| Molecular Weight | 395.40 g/mol |
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| Exact Mass | 395.08 |
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| IUPAC Name | (1E)-2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate |
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| SMILES | CC[n+]1cc(/N=C(/[O-])CSc2nc(N)c(C#N)c(-c3ccco3)c2C#N)on1 |
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| InChI | InChI=1S/C17H13N7O3S/c1-2-24-8-14(27-23-24)21-13(25)9-28-17-11(7-19)15(12-4-3-5-26-12)10(6-18)16(20)22-17/h3-5,8H,2,9H2,1H3,(H2-,20,21,22,23,25) |
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| InChIKey | NRXONDWVXXFRNO-UHFFFAOYSA-N |
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| XLogP | 1.15 |
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| TPSA | 164.96 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 28 |
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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 | 395.40 |
| LogP ≤ 5 | 1.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1E)-2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate (CID 53294652) is (1E)-2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate is CC[n+]1cc(/N=C(/[O-])CSc2nc(N)c(C#N)c(-c3ccco3)c2C#N)on1.
What is the InChIKey of (1E)-2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is NRXONDWVXXFRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O3S/c1-2-24-8-14(27-23-24)21-13(25)9-28-17-11(7-19)15(12-4-3-5-26-12)10(6-18)16(20)22-17/h3-5,8H,2,9H2,1H3,(H2-,20,21,22,23,25).
What are the key properties of (1E)-2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 395.40 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53294652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).