About 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 91189841) has the molecular formula C29H27N3O3S
and a molecular weight of 497.62 g/mol. Its IUPAC name is 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
Molecular Properties
| Compound Name | 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one |
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| PubChem CID | 91189841 |
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| Molecular Formula | C29H27N3O3S |
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| Molecular Weight | 497.62 g/mol |
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| Exact Mass | 497.18 |
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| IUPAC Name | 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one |
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| SMILES | CCN(CC)c1ccc(C=C=Cc2c(O)n(-c3ccc(Oc4ccccc4)cc3)c(=S)[nH]c2=O)cc1 |
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| InChI | InChI=1S/C29H27N3O3S/c1-3-31(4-2)22-15-13-21(14-16-22)9-8-12-26-27(33)30-29(36)32(28(26)34)23-17-19-25(20-18-23)35-24-10-6-5-7-11-24/h5-7,9-20,34H,3-4H2,1-2H3,(H,30,33,36) |
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| InChIKey | RKMBTWVSYCQNPO-UHFFFAOYSA-N |
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| XLogP | 6.56 |
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| TPSA | 70.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.62 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 91189841) is 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one is CCN(CC)c1ccc(C=C=Cc2c(O)n(-c3ccc(Oc4ccccc4)cc3)c(=S)[nH]c2=O)cc1.
What is the InChIKey of 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is RKMBTWVSYCQNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-3-31(4-2)22-15-13-21(14-16-22)9-8-12-26-27(33)30-29(36)32(28(26)34)23-17-19-25(20-18-23)35-24-10-6-5-7-11-24/h5-7,9-20,34H,3-4H2,1-2H3,(H,30,33,36).
What are the key properties of 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 497.62 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 91189841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).