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

C16H25NO5S — CID 14743056

IUPAC3-O-(2-methoxyethyl) 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSC)C1C
InChIInChI=1S/C16H25NO5S/c1-10-13(15(18)21-7-6-20-4)11(2)17-12(3)14(10)16(19)22-8-9-23-5/h10,17H,6-9H2,1-5H3
InChIKeyORPQEKIGEZCDFU-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.87
Rot. Bonds8

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

3-O-(2-methoxyethyl) 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14743056) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-O-(2-methoxyethyl) 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-methoxyethyl) 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID14743056
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name3-O-(2-methoxyethyl) 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSC)C1C
InChIInChI=1S/C16H25NO5S/c1-10-13(15(18)21-7-6-20-4)11(2)17-12(3)14(10)16(19)22-8-9-23-5/h10,17H,6-9H2,1-5H3
InChIKeyORPQEKIGEZCDFU-UHFFFAOYSA-N
XLogP1.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-O-(2-methoxyethyl) 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(2-methoxyethyl) 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 14743056) is 3-O-(2-methoxyethyl) 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(2-methoxyethyl) 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(2-methoxyethyl) 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSC)C1C.
What is the InChIKey of 3-O-(2-methoxyethyl) 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ORPQEKIGEZCDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-10-13(15(18)21-7-6-20-4)11(2)17-12(3)14(10)16(19)22-8-9-23-5/h10,17H,6-9H2,1-5H3.
What are the key properties of 3-O-(2-methoxyethyl) 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-(2-methoxyethyl) 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 343.45 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-methoxyethyl) 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14743056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).