About 4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 3128167) has the molecular formula C20H16ClF3N2O2S2
and a molecular weight of 472.94 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile.
Molecular Properties
| Compound Name | 4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile |
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| PubChem CID | 3128167 |
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| Molecular Formula | C20H16ClF3N2O2S2 |
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| Molecular Weight | 472.94 g/mol |
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| Exact Mass | 472.03 |
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| IUPAC Name | 4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile |
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| SMILES | CCSC1=C(C#N)C(c2ccccc2Cl)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1 |
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| InChI | InChI=1S/C20H16ClF3N2O2S2/c1-2-29-18-12(10-25)15(11-6-3-4-7-13(11)21)16(17(27)14-8-5-9-30-14)19(28,26-18)20(22,23)24/h3-9,15-16,26,28H,2H2,1H3 |
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| InChIKey | HFKBYHDNFZKCMU-UHFFFAOYSA-N |
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| XLogP | 5.33 |
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| TPSA | 73.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 472.94 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 3128167) is 4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile is CCSC1=C(C#N)C(c2ccccc2Cl)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1.
What is the InChIKey of 4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is HFKBYHDNFZKCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O2S2/c1-2-29-18-12(10-25)15(11-6-3-4-7-13(11)21)16(17(27)14-8-5-9-30-14)19(28,26-18)20(22,23)24/h3-9,15-16,26,28H,2H2,1H3.
What are the key properties of 4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 472.94 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 3128167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).