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CID 44842326

PubChem CID
44842326
Structure
CID 44842326_small.png
Molecular Formula
Status
Non-live
Molecular Weight
452.6 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44842326.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,5,7-trimethyl-N-[3-(oxolan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzofuran-2-carboxamide

2.1.2 InChI

InChI=1S/C25H28N2O4S/c1-13-10-14(2)21-18(11-13)15(3)22(31-21)24(29)27-25-20(17-7-4-8-19(17)32-25)23(28)26-12-16-6-5-9-30-16/h10-11,16H,4-9,12H2,1-3H3,(H,26,28)(H,27,29)

2.1.3 InChIKey

UUVDOAXEXLCWND-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=C2C(=C1)C(=C(O2)C(=O)NC3=C(C4=C(S3)CCC4)C(=O)NCC5CCCO5)C)C

2.2 Molecular Formula

C25H28N2O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
452.6 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
5
Property Name
Exact Mass
Property Value
452.17697855 g/mol
Property Name
Monoisotopic Mass
Property Value
452.17697855 g/mol
Property Name
Topological Polar Surface Area
Property Value
109 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
720
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
1
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