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

C15H23NO4S — CID 14743052

IUPAC5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCSCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C
InChIInChI=1S/C15H23NO4S/c1-6-21-8-7-20-15(18)13-9(2)12(14(17)19-5)10(3)16-11(13)4/h9,16H,6-8H2,1-5H3
InChIKeyPNZIIUPLLCCEBM-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.24
Rot. Bonds6

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

5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14743052) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID14743052
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCSCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C
InChIInChI=1S/C15H23NO4S/c1-6-21-8-7-20-15(18)13-9(2)12(14(17)19-5)10(3)16-11(13)4/h9,16H,6-8H2,1-5H3
InChIKeyPNZIIUPLLCCEBM-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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Frequently Asked Questions

What is the IUPAC name of 5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 14743052) is 5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCSCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C.
What is the InChIKey of 5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PNZIIUPLLCCEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-6-21-8-7-20-15(18)13-9(2)12(14(17)19-5)10(3)16-11(13)4/h9,16H,6-8H2,1-5H3.
What are the key properties of 5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-(2-ethylsulfanylethyl) 3-O-methyl 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 5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14743052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).