About 4-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]morpholine
4-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]morpholine (PubChem CID 22031174) has the molecular formula C45H37N5OS2
and a molecular weight of 727.96 g/mol. Its IUPAC name is 4-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]morpholine.
Molecular Properties
| Compound Name | 4-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]morpholine |
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| PubChem CID | 22031174 |
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| Molecular Formula | C45H37N5OS2 |
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| Molecular Weight | 727.96 g/mol |
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| Exact Mass | 727.24 |
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| IUPAC Name | 4-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]morpholine |
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| SMILES | CSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(N5CCOCC5)cc4)cc23)s1 |
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| InChI | InChI=1S/C45H37N5OS2/c1-52-42-24-23-41(53-42)44-38-29-33(19-22-40(38)46-31-47-44)39-30-50(48-43(39)32-17-20-37(21-18-32)49-25-27-51-28-26-49)45(34-11-5-2-6-12-34,35-13-7-3-8-14-35)36-15-9-4-10-16-36/h2-24,29-31H,25-28H2,1H3 |
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| InChIKey | ZOPMANHCBWHDJL-UHFFFAOYSA-N |
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| XLogP | 10.29 |
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| TPSA | 56.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 727.96 |
| LogP ≤ 5 | 10.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]morpholine (CID 22031174) is 4-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]morpholine is CSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(N5CCOCC5)cc4)cc23)s1.
What is the InChIKey of 4-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]morpholine?
The InChIKey is ZOPMANHCBWHDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N5OS2/c1-52-42-24-23-41(53-42)44-38-29-33(19-22-40(38)46-31-47-44)39-30-50(48-43(39)32-17-20-37(21-18-32)49-25-27-51-28-26-49)45(34-11-5-2-6-12-34,35-13-7-3-8-14-35)36-15-9-4-10-16-36/h2-24,29-31H,25-28H2,1H3.
What are the key properties of 4-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]morpholine?
4-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]morpholine has a molecular weight of 727.96 g/mol, XLogP of 10.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]morpholine is sourced from PubChem (CID 22031174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).