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5-(5,6-dimethoxy-1H-benzimidazol-1-yl)-3-[[4-(methylsulfonyl)phenyl]methoxy]-2-thiophenecarboxamide

PubChem CID
25190912
Structure
5-(5,6-dimethoxy-1H-benzimidazol-1-yl)-3-[[4-(methylsulfonyl)phenyl]methoxy]-2-thiophenecarboxamide_small.png
5-(5,6-dimethoxy-1H-benzimidazol-1-yl)-3-[[4-(methylsulfonyl)phenyl]methoxy]-2-thiophenecarboxamide_3D_Structure.png
Molecular Formula
Synonyms
  • 916985-21-2
  • CAY10575
  • 5-(5,6-dimethoxy-1H-benzimidazol-1-yl)-3-[[4-(methylsulfonyl)phenyl]methoxy]-2-thiophenecarboxamide
  • CAY 10575
  • 5-(5,6-Dimethoxy-1H-benzo[d]imidazol-1-yl)-3-((4-(methylsulfonyl)benzyl)oxy)thiophene-2-carboxamide
Molecular Weight
487.6 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2009-03-16
  • Modify:
    2024-12-27
Description
5-(5,6-dimethoxy-1-benzimidazolyl)-3-[(4-methylsulfonylphenyl)methoxy]-2-thiophenecarboxamide is a member of benzimidazoles.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
5-(5,6-dimethoxy-1H-benzimidazol-1-yl)-3-[[4-(methylsulfonyl)phenyl]methoxy]-2-thiophenecarboxamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C22H21N3O6S2/c1-29-17-8-15-16(9-18(17)30-2)25(12-24-15)20-10-19(21(32-20)22(23)26)31-11-13-4-6-14(7-5-13)33(3,27)28/h4-10,12H,11H2,1-3H3,(H2,23,26)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

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

2.1.4 SMILES

COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C(=O)N)OCC4=CC=C(C=C4)S(=O)(=O)C)OC
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C22H21N3O6S2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

916985-21-2

2.3.2 ChEBI ID

2.3.3 ChEMBL ID

2.3.4 DSSTox Substance ID

2.3.5 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
487.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
487.08717775 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
487.08717775 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
159Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
785
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 2021.10.14)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Interactions and Pathways

8.1 Chemical-Target Interactions

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 ChEBI Ontology

10.2 ChEMBL Target Tree

10.3 EPA DSSTox Classification

10.4 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. BindingDB
    LICENSE
    All data curated by BindingDB staff are provided under the Creative Commons Attribution 3.0 License (https://creativecommons.org/licenses/by/3.0/us/).
    https://www.bindingdb.org/rwd/bind/info.jsp
    5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-[(4-methanesulfonylphenyl)methoxy]thiophene-2-carboxamide
    https://www.bindingdb.org/rwd/bind/chemsearch/marvin/MolStructure.jsp?monomerid=27444
  2. ChEBI
    5-(5,6-dimethoxy-1-benzimidazolyl)-3-[(4-methylsulfonylphenyl)methoxy]-2-thiophenecarboxamide
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94170
  3. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  4. EPA DSSTox
    5-(5,6-Dimethoxy-1H-benzimidazol-1-yl)-3-{[4-(methanesulfonyl)phenyl]methoxy}thiophene-2-carboxamide
    https://comptox.epa.gov/dashboard/DTXSID80648989
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. Wikidata
    5-(5,6-dimethoxy-1-benzimidazolyl)-3-[(4-methylsulfonylphenyl)methoxy]-2-thiophenecarboxamide
    https://www.wikidata.org/wiki/Q27165918
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS