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CID 44842390

PubChem CID
44842390
Structure
CID 44842390_small.png
Molecular Formula
Status
Non-live
Molecular Weight
416.9 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44842390.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C21H21ClN2O3S/c1-10-8-15-13(9-14(10)22)11(2)18(27-15)20(26)24-21-17(19(25)23-3)12-6-4-5-7-16(12)28-21/h8-9H,4-7H2,1-3H3,(H,23,25)(H,24,26)

2.1.3 InChIKey

LASWKIHZTFFVJX-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC2=C(C=C1Cl)C(=C(O2)C(=O)NC3=C(C4=C(S3)CCCC4)C(=O)NC)C

2.2 Molecular Formula

C21H21ClN2O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
416.9 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
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
416.0961414 g/mol
Property Name
Monoisotopic Mass
Property Value
416.0961414 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
620
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