An official website of the United States government

CID 44842133

PubChem CID
44842133
Structure
CID 44842133_small.png
Molecular Formula
Status
Non-live
Molecular Weight
454.9 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44842133.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-chloro-N-[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide

2.1.2 InChI

InChI=1S/C23H19ClN2O4S/c1-12-16-10-13(24)7-8-17(16)30-20(12)22(28)26-23-19(15-5-2-6-18(15)31-23)21(27)25-11-14-4-3-9-29-14/h3-4,7-10H,2,5-6,11H2,1H3,(H,25,27)(H,26,28)

2.1.3 InChIKey

VXWZCDROSYKYLG-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(OC2=C1C=C(C=C2)Cl)C(=O)NC3=C(C4=C(S3)CCC4)C(=O)NCC5=CC=CO5

2.2 Molecular Formula

C23H19ClN2O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
454.9 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
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
454.0754060 g/mol
Property Name
Monoisotopic Mass
Property Value
454.0754060 g/mol
Property Name
Topological Polar Surface Area
Property Value
113 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
696
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