4-(2-chlorophenyl)-2-hydroxy-6-(2-methylprop-2-enylsulfanyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile

C22H18ClF3N2O2S2 — CID 45032234

About 4-(2-chlorophenyl)-2-hydroxy-6-(2-methylprop-2-enylsulfanyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile

4-(2-chlorophenyl)-2-hydroxy-6-(2-methylprop-2-enylsulfanyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 45032234) has the molecular formula C22H18ClF3N2O2S2 and a molecular weight of 498.98 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-hydroxy-6-(2-methylprop-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-(2-methylprop-2-enylsulfanyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
• PubChem CID: 45032234
• Molecular Formula: C22H18ClF3N2O2S2
• Molecular Weight: 498.98 g/mol
• Exact Mass: 498.05
• IUPAC Name: 4-(2-chlorophenyl)-2-hydroxy-6-(2-methylprop-2-enylsulfanyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
• SMILES: C=C(C)CSC1=C(C#N)C(c2ccccc2Cl)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
• InChI: InChI=1S/C22H18ClF3N2O2S2/c1-12(2)11-32-20-14(10-27)17(13-6-3-4-7-15(13)23)18(19(29)16-8-5-9-31-16)21(30,28-20)22(24,25)26/h3-9,17-18,28,30H,1,11H2,2H3
• InChIKey: CPOUODXMDAHBPD-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 73.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.98
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-hydroxy-6-(2-methylprop-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-(2-methylprop-2-enylsulfanyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 45032234) is 4-(2-chlorophenyl)-2-hydroxy-6-(2-methylprop-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-(2-methylprop-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-(2-methylprop-2-enylsulfanyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile is C=C(C)CSC1=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-(2-methylprop-2-enylsulfanyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?

The InChIKey is CPOUODXMDAHBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O2S2/c1-12(2)11-32-20-14(10-27)17(13-6-3-4-7-15(13)23)18(19(29)16-8-5-9-31-16)21(30,28-20)22(24,25)26/h3-9,17-18,28,30H,1,11H2,2H3.

What are the key properties of 4-(2-chlorophenyl)-2-hydroxy-6-(2-methylprop-2-enylsulfanyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?

4-(2-chlorophenyl)-2-hydroxy-6-(2-methylprop-2-enylsulfanyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 498.98 g/mol, XLogP of 5.88, 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-(2-methylprop-2-enylsulfanyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 45032234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).