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CID 44842135

PubChem CID
44842135
Structure
CID 44842135_small.png
Molecular Formula
Status
Non-live
Molecular Weight
480.0 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44842135.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C25H22ClN3O3S/c1-14-18-11-16(26)8-9-19(18)32-22(14)24(31)29-25-21(17-6-2-3-7-20(17)33-25)23(30)28-13-15-5-4-10-27-12-15/h4-5,8-12H,2-3,6-7,13H2,1H3,(H,28,30)(H,29,31)

2.1.3 InChIKey

PHPDOOUSMMVRON-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=CN=CC=C5

2.2 Molecular Formula

C25H22ClN3O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
480.0 g/mol
Property Name
XLogP3-AA
Property Value
6
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
5
Property Name
Exact Mass
Property Value
479.1070404 g/mol
Property Name
Monoisotopic Mass
Property Value
479.1070404 g/mol
Property Name
Topological Polar Surface Area
Property Value
112 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
727
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