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CID 44842429

PubChem CID
44842429
Structure
CID 44842429_small.png
Molecular Formula
Status
Non-live
Molecular Weight
489.0 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44842429.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C25H29ClN2O4S/c1-4-31-11-7-10-27-23(29)21-16-8-5-6-9-20(16)33-25(21)28-24(30)22-15(3)17-13-18(26)14(2)12-19(17)32-22/h12-13H,4-11H2,1-3H3,(H,27,29)(H,28,30)

2.1.3 InChIKey

ITHBOYIHAZJDFD-UHFFFAOYSA-N

2.1.4 SMILES

CCOCCCNC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=C(C4=C(O3)C=C(C(=C4)Cl)C)C

2.2 Molecular Formula

C25H29ClN2O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
489.0 g/mol
Property Name
XLogP3-AA
Property Value
6.5
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
8
Property Name
Exact Mass
Property Value
488.1536563 g/mol
Property Name
Monoisotopic Mass
Property Value
488.1536563 g/mol
Property Name
Topological Polar Surface Area
Property Value
109 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
697
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