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US9862730, Example 239

PubChem CID
118068603
Structure
US9862730, Example 239_small.png
US9862730, Example 239_3D_Structure.png
Molecular Formula
Synonyms
  • US9862730, Example 239
  • CHEMBL3729256
  • SCHEMBL16708183
  • OLFZQURBOUXFKN-UHFFFAOYSA-N
  • BDBM364781
Molecular Weight
369.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2016-02-23
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
US9862730, Example 239.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(5-chloro-6-methoxy-1-benzofuran-2-yl)-2-(1,1-difluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C15H10ClF2N3O2S/c1-15(17,18)13-20-21-6-9(19-14(21)24-13)12-4-7-3-8(16)11(22-2)5-10(7)23-12/h3-6H,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

OLFZQURBOUXFKN-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC(C1=NN2C=C(N=C2S1)C3=CC4=CC(=C(C=C4O3)OC)Cl)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H10ClF2N3O2S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
369.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
369.0150318 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
369.0150318 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
80.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
492
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2015.09.10)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

5.3 Chemical Co-Occurrences in Patents

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 PFAS and Fluorinated Organic Compounds in PubChem

7.3 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS