About 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 164541921) has the molecular formula C20H18F4N2O5S
and a molecular weight of 474.43 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.
Molecular Properties
| Compound Name | 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione |
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| PubChem CID | 164541921 |
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| Molecular Formula | C20H18F4N2O5S |
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| Molecular Weight | 474.43 g/mol |
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| Exact Mass | 474.09 |
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| IUPAC Name | 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione |
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| SMILES | COCO[C@@H](CO)CSc1c(-c2ccc(F)cc2)c(C(F)(F)F)cc2c(=O)[nH]c(=O)[nH]c12 |
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| InChI | InChI=1S/C20H18F4N2O5S/c1-30-9-31-12(7-27)8-32-17-15(10-2-4-11(21)5-3-10)14(20(22,23)24)6-13-16(17)25-19(29)26-18(13)28/h2-6,12,27H,7-9H2,1H3,(H2,25,26,28,29)/t12-/m0/s1 |
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| InChIKey | XUMBZGYDEXECKR-LBPRGKRZSA-N |
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| XLogP | 3.11 |
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| TPSA | 104.41 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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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 | 474.43 |
| LogP ≤ 5 | 3.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 164541921) is 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is COCO[C@@H](CO)CSc1c(-c2ccc(F)cc2)c(C(F)(F)F)cc2c(=O)[nH]c(=O)[nH]c12.
What is the InChIKey of 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is XUMBZGYDEXECKR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18F4N2O5S/c1-30-9-31-12(7-27)8-32-17-15(10-2-4-11(21)5-3-10)14(20(22,23)24)6-13-16(17)25-19(29)26-18(13)28/h2-6,12,27H,7-9H2,1H3,(H2,25,26,28,29)/t12-/m0/s1.
What are the key properties of 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 474.43 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 164541921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).