3-O-methyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C14H21NO4S — CID 14743053

IUPAC3-O-methyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSC)C1C
InChIInChI=1S/C14H21NO4S/c1-8-11(13(16)18-4)9(2)15-10(3)12(8)14(17)19-6-7-20-5/h8,15H,6-7H2,1-5H3
InChIKeyGWSPOYJTMZLUAO-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.85
Rot. Bonds5

About 3-O-methyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14743053) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-O-methyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID14743053
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name3-O-methyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSC)C1C
InChIInChI=1S/C14H21NO4S/c1-8-11(13(16)18-4)9(2)15-10(3)12(8)14(17)19-6-7-20-5/h8,15H,6-7H2,1-5H3
InChIKeyGWSPOYJTMZLUAO-UHFFFAOYSA-N
XLogP1.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,5-Diethyl 1,4-dihydro-2,4,6-trimethyl-3,5-pyridinedicarboxylate
CID 12446
Hantzsch ester
CID 70849
3,5-Diethyl 4-ethyl-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
CID 70857
2,4,6-Trimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
CID 2818324
5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14743052
Diethyl 1,4-dihydro-2,6-dimethyl-4-propylpyridine-3,5-dicarboxylate
CID 101991
Ethyl Methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10610884
3-O-ethyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14743054
3-O-ethyl 5-O-(2-ethylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14743055
3-O-(2-methoxyethyl) 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14743056
3-O-ethyl 5-O-(2-methylsulfanylethyl) 4-ethyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14743057
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-isopropyl-2,6-dimethyl-, diethyl ester
CID 619873

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 14743053) is 3-O-methyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSC)C1C.
What is the InChIKey of 3-O-methyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is GWSPOYJTMZLUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-8-11(13(16)18-4)9(2)15-10(3)12(8)14(17)19-6-7-20-5/h8,15H,6-7H2,1-5H3.
What are the key properties of 3-O-methyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 299.39 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14743053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).