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

C16H25NO4S — CID 14743055

IUPAC3-O-ethyl 5-O-(2-ethylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSCC)C1C
InChIInChI=1S/C16H25NO4S/c1-6-20-15(18)13-10(3)14(12(5)17-11(13)4)16(19)21-8-9-22-7-2/h10,17H,6-9H2,1-5H3
InChIKeyZBFWFHCRMYBARL-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.63
Rot. Bonds7

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

3-O-ethyl 5-O-(2-ethylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14743055) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-O-ethyl 5-O-(2-ethylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-(2-ethylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID14743055
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name3-O-ethyl 5-O-(2-ethylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSCC)C1C
InChIInChI=1S/C16H25NO4S/c1-6-20-15(18)13-10(3)14(12(5)17-11(13)4)16(19)21-8-9-22-7-2/h10,17H,6-9H2,1-5H3
InChIKeyZBFWFHCRMYBARL-UHFFFAOYSA-N
XLogP2.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.63
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 3-O-ethyl 5-O-(2-ethylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-(2-ethylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 14743055) is 3-O-ethyl 5-O-(2-ethylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-(2-ethylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-(2-ethylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSCC)C1C.
What is the InChIKey of 3-O-ethyl 5-O-(2-ethylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZBFWFHCRMYBARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-6-20-15(18)13-10(3)14(12(5)17-11(13)4)16(19)21-8-9-22-7-2/h10,17H,6-9H2,1-5H3.
What are the key properties of 3-O-ethyl 5-O-(2-ethylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-(2-ethylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 327.45 g/mol, XLogP of 2.63, 7 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-ethylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14743055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).