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CID 44842336

PubChem CID
44842336
Structure
CID 44842336_small.png
Molecular Formula
Status
Non-live
Molecular Weight
473.6 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44842336.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C27H27N3O3S/c1-15-11-16(2)23-20(12-15)17(3)24(33-23)26(32)30-27-22(19-8-4-5-9-21(19)34-27)25(31)29-14-18-7-6-10-28-13-18/h6-7,10-13H,4-5,8-9,14H2,1-3H3,(H,29,31)(H,30,32)

2.1.3 InChIKey

VERYGNILPXONHJ-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=C2C(=C1)C(=C(O2)C(=O)NC3=C(C4=C(S3)CCCC4)C(=O)NCC5=CN=CC=C5)C)C

2.2 Molecular Formula

C27H27N3O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
473.6 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
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
473.17731291 g/mol
Property Name
Monoisotopic Mass
Property Value
473.17731291 g/mol
Property Name
Topological Polar Surface Area
Property Value
112 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
751
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