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3-Ethyl 5-methyl 2-[(2-methoxy-2-oxoethyl)thio]-6-methyl-3,5-pyridinedicarboxylate

PubChem CID
2795906
Structure
3-Ethyl 5-methyl 2-[(2-methoxy-2-oxoethyl)thio]-6-methyl-3,5-pyridinedicarboxylate_small.png
3-Ethyl 5-methyl 2-[(2-methoxy-2-oxoethyl)thio]-6-methyl-3,5-pyridinedicarboxylate_3D_Structure.png
Molecular Formula
Synonyms
  • Maybridge4_000095
  • Oprea1_538182
  • DTXSID001131933
  • HMS1521E07
  • CCG-236492
Molecular Weight
327.35 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-07-19
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-Ethyl 5-methyl 2-[(2-methoxy-2-oxoethyl)thio]-6-methyl-3,5-pyridinedicarboxylate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-O-ethyl 5-O-methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-6-methylpyridine-3,5-dicarboxylate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

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
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

MMZFTZKKTMXQND-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCOC(=O)C1=C(N=C(C(=C1)C(=O)OC)C)SCC(=O)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H17NO6S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
327.35 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
327.07765844 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
327.07765844 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
117Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
416
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)

5 Chemical Vendors

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 NORMAN Suspect List Exchange Classification

7.2 EPA DSSTox Classification

8 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    3-Ethyl 5-methyl 2-[(2-methoxy-2-oxoethyl)thio]-6-methyl-3,5-pyridinedicarboxylate
    https://commonchemistry.cas.org/detail?cas_rn=402479-91-8
  2. EPA DSSTox
    3-Ethyl 5-methyl 2-[(2-methoxy-2-oxoethyl)thio]-6-methyl-3,5-pyridinedicarboxylate
    https://comptox.epa.gov/dashboard/DTXSID001131933
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. Wikidata
    3-Ethyl 5-methyl 2-[(2-methoxy-2-oxoethyl)thio]-6-methyl-3,5-pyridinedicarboxylate
    https://www.wikidata.org/wiki/Q126602293
  4. PubChem
  5. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
CONTENTS