Diethyl 2-methanethioyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

C₂₀H₂₂F₃NO₄S — CID 57017380

About Diethyl 2-methanethioyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

Diethyl 2-methanethioyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 57017380) has the molecular formula C₂₀H₂₂F₃NO₄S and a molecular weight of 429.46 g/mol. Its IUPAC name is diethyl 2-methanethioyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: Diethyl 2-methanethioyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
• PubChem CID: 57017380
• Molecular Formula: C₂₀H₂₂F₃NO₄S
• Molecular Weight: 429.46 g/mol
• Exact Mass: 429.12
• IUPAC Name: diethyl 2-methanethioyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1C(C)=NC(C=S)C(C(=O)OCC)C1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C20H22F3NO4S/c1-4-27-18(25)15-11(3)24-14(10-29)17(19(26)28-5-2)16(15)12-7-6-8-13(9-12)20(21,22)23/h6-10,14-17H,4-5H2,1-3H3
• InChIKey: RBSUBDDFSNYMKB-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 64.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.46
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Diethyl 2-methanethioyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?

The IUPAC name of Diethyl 2-methanethioyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (CID 57017380) is diethyl 2-methanethioyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

What is the SMILES notation for Diethyl 2-methanethioyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?

The canonical SMILES for Diethyl 2-methanethioyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(C=S)C(C(=O)OCC)C1c1cccc(C(F)(F)F)c1.

What is the InChIKey of Diethyl 2-methanethioyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?

The InChIKey is RBSUBDDFSNYMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO4S/c1-4-27-18(25)15-11(3)24-14(10-29)17(19(26)28-5-2)16(15)12-7-6-8-13(9-12)20(21,22)23/h6-10,14-17H,4-5H2,1-3H3.

What are the key properties of Diethyl 2-methanethioyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?

Diethyl 2-methanethioyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate has a molecular weight of 429.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Diethyl 2-methanethioyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57017380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 57017380 — identifiers, structure, computed properties (public domain)

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