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

C15H23NO4S — CID 14743054

IUPAC3-O-ethyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSC)C1C
InChIInChI=1S/C15H23NO4S/c1-6-19-14(17)12-9(2)13(11(4)16-10(12)3)15(18)20-7-8-21-5/h9,16H,6-8H2,1-5H3
InChIKeyJYBGAONGQYDYGB-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.24
Rot. Bonds6

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

3-O-ethyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14743054) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-O-ethyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID14743054
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name3-O-ethyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSC)C1C
InChIInChI=1S/C15H23NO4S/c1-6-19-14(17)12-9(2)13(11(4)16-10(12)3)15(18)20-7-8-21-5/h9,16H,6-8H2,1-5H3
InChIKeyJYBGAONGQYDYGB-UHFFFAOYSA-N
XLogP2.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.24
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

diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
CID 91927684
diethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 102226295
3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655399
2-methylsulfanylethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855226
2-methylsulfanylethyl 6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5234365
2-methylsulfanylethyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7071293
2-methylsulfanylethyl (4R)-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7112428
2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855403
diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 90371743
3-O-(4-phenylsulfanylbutyl) 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 100916121
2-methylsulfanylethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7308297
CID 135044119
CID 135044119

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 14743054) is 3-O-ethyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSC)C1C.
What is the InChIKey of 3-O-ethyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is JYBGAONGQYDYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-6-19-14(17)12-9(2)13(11(4)16-10(12)3)15(18)20-7-8-21-5/h9,16H,6-8H2,1-5H3.
What are the key properties of 3-O-ethyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 313.42 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14743054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).