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CID 44842128

PubChem CID
44842128
Structure
CID 44842128_small.png
Molecular Formula
Status
Non-live
Molecular Weight
479.0 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44842128.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C26H23ClN2O3S/c1-15-19-13-17(27)11-12-20(19)32-23(15)25(31)29-26-22(18-9-5-6-10-21(18)33-26)24(30)28-14-16-7-3-2-4-8-16/h2-4,7-8,11-13H,5-6,9-10,14H2,1H3,(H,28,30)(H,29,31)

2.1.3 InChIKey

GXZTVVGROJIGPM-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(OC2=C1C=C(C=C2)Cl)C(=O)NC3=C(C4=C(S3)CCCC4)C(=O)NCC5=CC=CC=C5

2.2 Molecular Formula

C26H23ClN2O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
479.0 g/mol
Property Name
XLogP3-AA
Property Value
7.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
478.1117915 g/mol
Property Name
Monoisotopic Mass
Property Value
478.1117915 g/mol
Property Name
Topological Polar Surface Area
Property Value
99.6 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
718
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