About 4-(2-chlorophenyl)-2-hydroxy-6-prop-2-enylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
4-(2-chlorophenyl)-2-hydroxy-6-prop-2-enylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 3130913) has the molecular formula C21H16ClF3N2O2S2
and a molecular weight of 484.95 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-hydroxy-6-prop-2-enylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile.
Molecular Properties
| Compound Name | 4-(2-chlorophenyl)-2-hydroxy-6-prop-2-enylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile |
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| PubChem CID | 3130913 |
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| Molecular Formula | C21H16ClF3N2O2S2 |
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| Molecular Weight | 484.95 g/mol |
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| Exact Mass | 484.03 |
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| IUPAC Name | 4-(2-chlorophenyl)-2-hydroxy-6-prop-2-enylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile |
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| SMILES | C=CCSC1=C(C#N)C(c2ccccc2Cl)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1 |
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| InChI | InChI=1S/C21H16ClF3N2O2S2/c1-2-9-31-19-13(11-26)16(12-6-3-4-7-14(12)22)17(18(28)15-8-5-10-30-15)20(29,27-19)21(23,24)25/h2-8,10,16-17,27,29H,1,9H2 |
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| InChIKey | NGWHSQAGOZMKNL-UHFFFAOYSA-N |
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| XLogP | 5.49 |
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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 | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.95 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(2-chlorophenyl)-2-hydroxy-6-prop-2-enylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 4-(2-chlorophenyl)-2-hydroxy-6-prop-2-enylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 3130913) is 4-(2-chlorophenyl)-2-hydroxy-6-prop-2-enylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-(2-chlorophenyl)-2-hydroxy-6-prop-2-enylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 4-(2-chlorophenyl)-2-hydroxy-6-prop-2-enylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile is C=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)-2-hydroxy-6-prop-2-enylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is NGWHSQAGOZMKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O2S2/c1-2-9-31-19-13(11-26)16(12-6-3-4-7-14(12)22)17(18(28)15-8-5-10-30-15)20(29,27-19)21(23,24)25/h2-8,10,16-17,27,29H,1,9H2.
What are the key properties of 4-(2-chlorophenyl)-2-hydroxy-6-prop-2-enylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
4-(2-chlorophenyl)-2-hydroxy-6-prop-2-enylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 484.95 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-hydroxy-6-prop-2-enylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 3130913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).