An official website of the United States government

CID 44842617

PubChem CID
44842617
Structure
CID 44842617_small.png
Molecular Formula
Status
Non-live
Molecular Weight
454.6 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44842617.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C25H30N2O4S/c1-14-10-11-17-16(3)22(31-21(17)15(14)2)24(29)27-25-20(23(28)26-12-7-13-30-4)18-8-5-6-9-19(18)32-25/h10-11H,5-9,12-13H2,1-4H3,(H,26,28)(H,27,29)

2.1.3 InChIKey

HGIAVCDCJDDWOJ-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)NCCCOC)C)C

2.2 Molecular Formula

C25H30N2O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
454.6 g/mol
Property Name
XLogP3-AA
Property Value
5.9
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
7
Property Name
Exact Mass
Property Value
454.19262862 g/mol
Property Name
Monoisotopic Mass
Property Value
454.19262862 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
676
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