diethyl 4-(3-chlorophenyl)-2-methanethioyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

C19H22ClNO4S — CID 57172610

IUPACdiethyl 4-(3-chlorophenyl)-2-methanethioyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C=S)C(C(=O)OCC)C1c1cccc(Cl)c1
InChIInChI=1S/C19H22ClNO4S/c1-4-24-18(22)15-11(3)21-14(10-26)17(19(23)25-5-2)16(15)12-7-6-8-13(20)9-12/h6-10,14-17H,4-5H2,1-3H3
InChIKeyLLNYYKXLDBRTPY-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.62
Rot. Bonds6

About diethyl 4-(3-chlorophenyl)-2-methanethioyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

diethyl 4-(3-chlorophenyl)-2-methanethioyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 57172610) has the molecular formula C19H22ClNO4S and a molecular weight of 395.91 g/mol. Its IUPAC name is diethyl 4-(3-chlorophenyl)-2-methanethioyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(3-chlorophenyl)-2-methanethioyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
PubChem CID57172610
Molecular FormulaC19H22ClNO4S
Molecular Weight395.91 g/mol
Exact Mass395.10
IUPAC Namediethyl 4-(3-chlorophenyl)-2-methanethioyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C=S)C(C(=O)OCC)C1c1cccc(Cl)c1
InChIInChI=1S/C19H22ClNO4S/c1-4-24-18(22)15-11(3)21-14(10-26)17(19(23)25-5-2)16(15)12-7-6-8-13(20)9-12/h6-10,14-17H,4-5H2,1-3H3
InChIKeyLLNYYKXLDBRTPY-UHFFFAOYSA-N
XLogP3.62
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(3-chlorophenyl)-2-methanethioyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(3-chlorophenyl)-2-methanethioyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (CID 57172610) is diethyl 4-(3-chlorophenyl)-2-methanethioyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(3-chlorophenyl)-2-methanethioyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(3-chlorophenyl)-2-methanethioyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(C=S)C(C(=O)OCC)C1c1cccc(Cl)c1.
What is the InChIKey of diethyl 4-(3-chlorophenyl)-2-methanethioyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The InChIKey is LLNYYKXLDBRTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4S/c1-4-24-18(22)15-11(3)21-14(10-26)17(19(23)25-5-2)16(15)12-7-6-8-13(20)9-12/h6-10,14-17H,4-5H2,1-3H3.
What are the key properties of diethyl 4-(3-chlorophenyl)-2-methanethioyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
diethyl 4-(3-chlorophenyl)-2-methanethioyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate has a molecular weight of 395.91 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(3-chlorophenyl)-2-methanethioyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57172610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).