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CID 44842616

PubChem CID
44842616
Structure
CID 44842616_small.png
Molecular Formula
Status
Non-live
Molecular Weight
440.6 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44842616.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide

2.1.2 InChI

InChI=1S/C24H28N2O4S/c1-13-9-10-16-15(3)21(30-20(16)14(13)2)23(28)26-24-19(22(27)25-11-12-29-4)17-7-5-6-8-18(17)31-24/h9-10H,5-8,11-12H2,1-4H3,(H,25,27)(H,26,28)

2.1.3 InChIKey

IOWCMFIYFSXHMC-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C2=C(C=C1)C(=C(O2)C(=O)NC3=C(C4=C(S3)CCCC4)C(=O)NCCOC)C)C

2.2 Molecular Formula

C24H28N2O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
440.6 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
6
Property Name
Exact Mass
Property Value
440.17697855 g/mol
Property Name
Monoisotopic Mass
Property Value
440.17697855 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
661
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