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CID 44842094

PubChem CID
44842094
Structure
CID 44842094_small.png
Molecular Formula
Status
Non-live
Molecular Weight
458.6 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44842094.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C27H26N2O3S/c1-16-12-13-19-17(2)24(32-21(19)14-16)26(31)29-27-23(20-10-6-7-11-22(20)33-27)25(30)28-15-18-8-4-3-5-9-18/h3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3,(H,28,30)(H,29,31)

2.1.3 InChIKey

NERPLUAGCKXBCV-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC2=C(C=C1)C(=C(O2)C(=O)NC3=C(C4=C(S3)CCCC4)C(=O)NCC5=CC=CC=C5)C

2.2 Molecular Formula

C27H26N2O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
458.6 g/mol
Property Name
XLogP3-AA
Property Value
6.8
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
458.16641387 g/mol
Property Name
Monoisotopic Mass
Property Value
458.16641387 g/mol
Property Name
Topological Polar Surface Area
Property Value
99.6 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
711
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