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CID 44842250

PubChem CID
44842250
Structure
CID 44842250_small.png
Molecular Formula
Status
Non-live
Molecular Weight
462.6 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44842250.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C26H26N2O4S/c1-3-16-10-11-20-19(13-16)15(2)23(32-20)25(30)28-26-22(18-8-4-5-9-21(18)33-26)24(29)27-14-17-7-6-12-31-17/h6-7,10-13H,3-5,8-9,14H2,1-2H3,(H,27,29)(H,28,30)

2.1.3 InChIKey

YHRHROXXKDUBBL-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=CC2=C(C=C1)OC(=C2C)C(=O)NC3=C(C4=C(S3)CCCC4)C(=O)NCC5=CC=CO5

2.2 Molecular Formula

C26H26N2O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
462.6 g/mol
Property Name
XLogP3-AA
Property Value
6.3
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
6
Property Name
Exact Mass
Property Value
462.16132849 g/mol
Property Name
Monoisotopic Mass
Property Value
462.16132849 g/mol
Property Name
Topological Polar Surface Area
Property Value
113 A^2
Property Name
Heavy Atom Count
Property Value
33
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
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