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CID 44842144

PubChem CID
44842144
Structure
CID 44842144_small.png
Molecular Formula
Status
Non-live
Molecular Weight
461.0 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44842144.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-chloro-N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide

2.1.2 InChI

InChI=1S/C23H25ClN2O4S/c1-3-29-11-5-10-25-21(27)19-15-6-4-7-18(15)31-23(19)26-22(28)20-13(2)16-12-14(24)8-9-17(16)30-20/h8-9,12H,3-7,10-11H2,1-2H3,(H,25,27)(H,26,28)

2.1.3 InChIKey

ODFJRDMYPRHFGK-UHFFFAOYSA-N

2.1.4 SMILES

CCOCCCNC(=O)C1=C(SC2=C1CCC2)NC(=O)C3=C(C4=C(O3)C=CC(=C4)Cl)C

2.2 Molecular Formula

C23H25ClN2O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
461.0 g/mol
Property Name
XLogP3-AA
Property Value
5.6
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
8
Property Name
Exact Mass
Property Value
460.1223562 g/mol
Property Name
Monoisotopic Mass
Property Value
460.1223562 g/mol
Property Name
Topological Polar Surface Area
Property Value
109 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
653
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