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CID 44871922

PubChem CID
44871922
Structure
CID 44871922_small.png
Molecular Formula
Status
Non-live
Molecular Weight
491.4 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44871922.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-bromo-N-[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide

2.1.2 InChI

InChI=1S/C22H23BrN2O4S/c1-12-14-8-7-13(23)11-16(14)29-19(12)21(27)25-22-18(20(26)24-9-10-28-2)15-5-3-4-6-17(15)30-22/h7-8,11H,3-6,9-10H2,1-2H3,(H,24,26)(H,25,27)

2.1.3 InChIKey

DPWOVXRBGALCQS-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(OC2=C1C=CC(=C2)Br)C(=O)NC3=C(C4=C(S3)CCCC4)C(=O)NCCOC

2.2 Molecular Formula

C22H23BrN2O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
491.4 g/mol
Property Name
XLogP3-AA
Property Value
5.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
490.05619 g/mol
Property Name
Monoisotopic Mass
Property Value
490.05619 g/mol
Property Name
Topological Polar Surface Area
Property Value
109 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
638
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS