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CID 44842249

PubChem CID
44842249
Structure
CID 44842249_small.png
Molecular Formula
Status
Non-live
Molecular Weight
410.5 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44842249.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C23H26N2O3S/c1-4-14-10-11-17-16(12-14)13(3)20(28-17)22(27)25-23-19(21(26)24-5-2)15-8-6-7-9-18(15)29-23/h10-12H,4-9H2,1-3H3,(H,24,26)(H,25,27)

2.1.3 InChIKey

FDZCBUPXPJDUDP-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=CC2=C(C=C1)OC(=C2C)C(=O)NC3=C(C4=C(S3)CCCC4)C(=O)NCC

2.2 Molecular Formula

C23H26N2O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
410.5 g/mol
Property Name
XLogP3-AA
Property Value
6.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
410.16641387 g/mol
Property Name
Monoisotopic Mass
Property Value
410.16641387 g/mol
Property Name
Topological Polar Surface Area
Property Value
99.6 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
615
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