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CID 44842176

PubChem CID
44842176
Structure
CID 44842176_small.png
Molecular Formula
Status
Non-live
Molecular Weight
447.3 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44842176.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C20H19BrN2O3S/c1-10-13-9-11(21)7-8-14(13)26-17(10)19(25)23-20-16(18(24)22-2)12-5-3-4-6-15(12)27-20/h7-9H,3-6H2,1-2H3,(H,22,24)(H,23,25)

2.1.3 InChIKey

MEKLCKRICPOXGV-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(OC2=C1C=C(C=C2)Br)C(=O)NC3=C(C4=C(S3)CCCC4)C(=O)NC

2.2 Molecular Formula

C20H19BrN2O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
447.3 g/mol
Property Name
XLogP3-AA
Property Value
5.6
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
3
Property Name
Exact Mass
Property Value
446.02998 g/mol
Property Name
Monoisotopic Mass
Property Value
446.02998 g/mol
Property Name
Topological Polar Surface Area
Property Value
99.6 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
592
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