About 1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate (PubChem CID 4599991) has the molecular formula C20H17ClN2O2S
and a molecular weight of 384.89 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate.
Molecular Properties
| Compound Name | 1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate |
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| PubChem CID | 4599991 |
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| Molecular Formula | C20H17ClN2O2S |
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| Molecular Weight | 384.89 g/mol |
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| Exact Mass | 384.07 |
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| IUPAC Name | 1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate |
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| SMILES | Cc1ccc[n+](C(C(=S)NCc2ccco2)=C([O-])c2ccccc2Cl)c1 |
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| InChI | InChI=1S/C20H17ClN2O2S/c1-14-6-4-10-23(13-14)18(19(24)16-8-2-3-9-17(16)21)20(26)22-12-15-7-5-11-25-15/h2-11,13H,12H2,1H3,(H-,22,24,26) |
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| InChIKey | QQPMOGWXVMTEHM-UHFFFAOYSA-N |
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| XLogP | 3.33 |
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| TPSA | 52.11 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 26 |
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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 | 384.89 |
| LogP ≤ 5 | 3.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of 1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate (CID 4599991) is 1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for 1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate is Cc1ccc[n+](C(C(=S)NCc2ccco2)=C([O-])c2ccccc2Cl)c1.
What is the InChIKey of 1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is QQPMOGWXVMTEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c1-14-6-4-10-23(13-14)18(19(24)16-8-2-3-9-17(16)21)20(26)22-12-15-7-5-11-25-15/h2-11,13H,12H2,1H3,(H-,22,24,26).
What are the key properties of 1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 384.89 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 4599991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).