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[2-(4-Methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate

PubChem CID
4136649
Structure
[2-(4-Methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate_small.png
[2-(4-Methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate_3D_Structure.png
Molecular Formula
Synonyms
  • Oprea1_380639
  • AKOS008028339
  • Z56857601
Molecular Weight
507.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-09-13
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[2-(4-Methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C20H17N3O9S2/c1-31-13-5-7-15(16(10-13)23(27)28)21-18(25)11-32-20(26)14-6-4-12(9-17(14)24)22-34(29,30)19-3-2-8-33-19/h2-10,22,24H,11H2,1H3,(H,21,25)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

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

2.1.4 SMILES

COC1=CC(=C(C=C1)NC(=O)COC(=O)C2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CS3)O)[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C20H17N3O9S2
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
507.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.8
Reference
Computed by XLogP3 3.0 (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
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
507.04062148 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
507.04062148 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
213Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
845
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
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 Information Sources

CONTENTS