3-O-ethyl 5-O-methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-6-methylpyridine-3,5-dicarboxylate

C14H17NO6S — CID 2795906

IUPAC3-O-ethyl 5-O-methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-6-methylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OC)c(C)nc1SCC(=O)OC
InChIInChI=1S/C14H17NO6S/c1-5-21-14(18)10-6-9(13(17)20-4)8(2)15-12(10)22-7-11(16)19-3/h6H,5,7H2,1-4H3
InChIKeyMMZFTZKKTMXQND-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.62
Rot. Bonds6

About 3-O-ethyl 5-O-methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-6-methylpyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-6-methylpyridine-3,5-dicarboxylate (PubChem CID 2795906) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-6-methylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-6-methylpyridine-3,5-dicarboxylate
PubChem CID2795906
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name3-O-ethyl 5-O-methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-6-methylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OC)c(C)nc1SCC(=O)OC
InChIInChI=1S/C14H17NO6S/c1-5-21-14(18)10-6-9(13(17)20-4)8(2)15-12(10)22-7-11(16)19-3/h6H,5,7H2,1-4H3
InChIKeyMMZFTZKKTMXQND-UHFFFAOYSA-N
XLogP1.62
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-6-methylpyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-6-methylpyridine-3,5-dicarboxylate (CID 2795906) is 3-O-ethyl 5-O-methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-6-methylpyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-6-methylpyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-6-methylpyridine-3,5-dicarboxylate is CCOC(=O)c1cc(C(=O)OC)c(C)nc1SCC(=O)OC.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-6-methylpyridine-3,5-dicarboxylate?
The InChIKey is MMZFTZKKTMXQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-5-21-14(18)10-6-9(13(17)20-4)8(2)15-12(10)22-7-11(16)19-3/h6H,5,7H2,1-4H3.
What are the key properties of 3-O-ethyl 5-O-methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-6-methylpyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-6-methylpyridine-3,5-dicarboxylate has a molecular weight of 327.36 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-6-methylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 2795906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).