About 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866269) has the molecular formula C24H17ClF3N3O2S
and a molecular weight of 503.93 g/mol. Its IUPAC name is 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile |
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| PubChem CID | 18866269 |
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| Molecular Formula | C24H17ClF3N3O2S |
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| Molecular Weight | 503.93 g/mol |
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| Exact Mass | 503.07 |
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| IUPAC Name | 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile |
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| SMILES | CCc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 |
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| InChI | InChI=1S/C24H17ClF3N3O2S/c1-2-13-5-3-4-6-18(13)31-21(30-22(32)16(12-29)23(31)34)20-10-9-19(33-20)15-11-14(24(26,27)28)7-8-17(15)25/h3-11,21,34H,2H2,1H3,(H,30,32) |
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| InChIKey | AAIFDXOSYBIOMH-UHFFFAOYSA-N |
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| XLogP | 6.48 |
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| TPSA | 69.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.93 |
| LogP ≤ 5 | 6.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866269) is 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is CCc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1.
What is the InChIKey of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is AAIFDXOSYBIOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O2S/c1-2-13-5-3-4-6-18(13)31-21(30-22(32)16(12-29)23(31)34)20-10-9-19(33-20)15-11-14(24(26,27)28)7-8-17(15)25/h3-11,21,34H,2H2,1H3,(H,30,32).
What are the key properties of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 503.93 g/mol, XLogP of 6.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).