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Diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate oxalate

PubChem CID
2788786
Structure
Diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate oxalate_small.png
Diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate oxalate_3D_Structure.png
Molecular Formula
Synonyms
  • AKOS002271059
  • diethyl 5-amino-3-methylthiophene-2,4-dicarboxyla
  • F3096-1734
  • diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate oxalate
Molecular Weight
347.34 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-07-19
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate oxalate.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate;oxalic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C11H15NO4S.C2H2O4/c1-4-15-10(13)7-6(3)8(17-9(7)12)11(14)16-5-2;3-1(4)2(5)6/h4-5,12H2,1-3H3;(H,3,4)(H,5,6)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

HKQOVZSVDYWTMR-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)N.C(=O)(C(=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H17NO8S
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
347.34 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
347.06748767 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
347.06748767 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
181 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
369
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Information Sources

CONTENTS