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

C20H22F3NO4S — CID 57017380

IUPACdiethyl 2-methanethioyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C=S)C(C(=O)OCC)C1c1cccc(C(F)(F)F)c1
InChIInChI=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
InChIKeyRBSUBDDFSNYMKB-UHFFFAOYSA-N
MW429.46 g/mol
LogP3.99
Rot. Bonds6

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 Namediethyl 2-methanethioyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
PubChem CID57017380
Molecular FormulaC20H22F3NO4S
Molecular Weight429.46 g/mol
Exact Mass429.12
IUPAC Namediethyl 2-methanethioyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C=S)C(C(=O)OCC)C1c1cccc(C(F)(F)F)c1
InChIInChI=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
InChIKeyRBSUBDDFSNYMKB-UHFFFAOYSA-N
XLogP3.99
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 54227963
Dimethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 54355313
Dibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 54521563
2,6-Dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid
CID 56611758
Diethyl 2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 57023225
Ethyl 2-methanethioyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3-carboxylate
CID 57164209
3-Ethoxycarbonyl-2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid
CID 57192588
3,5-Bis(ethoxycarbonyl)-2,6-di-methyl-4-phenyl-2,3,4,5-tetrahydropyridinium perchlorate
CID 129877274
3,5-Bis(ethoxycarbonyl)-1,2,6-trimethyl-4-phenyl-2,3,4,5-tetrahydropyridinium perchlorate
CID 129877365
Dimethyl 2,6-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 54181007
Dimethyl 4-(3-cyanophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 56626352
Diethyl 4-(3-chlorophenyl)-2-methanethioyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 57172610

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).