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CID 44842187

PubChem CID
44842187
Structure
CID 44842187_small.png
Molecular Formula
Status
Non-live
Molecular Weight
461.4 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44842187.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C21H21BrN2O3S/c1-3-23-19(25)17-13-6-4-5-7-16(13)28-21(17)24-20(26)18-11(2)14-10-12(22)8-9-15(14)27-18/h8-10H,3-7H2,1-2H3,(H,23,25)(H,24,26)

2.1.3 InChIKey

KGHYAHZQKFUQPT-UHFFFAOYSA-N

2.1.4 SMILES

CCNC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=C(C4=C(O3)C=CC(=C4)Br)C

2.2 Molecular Formula

C21H21BrN2O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
461.4 g/mol
Property Name
XLogP3-AA
Property Value
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
4
Property Name
Exact Mass
Property Value
460.04563 g/mol
Property Name
Monoisotopic Mass
Property Value
460.04563 g/mol
Property Name
Topological Polar Surface Area
Property Value
99.6 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
606
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