CID 44842128
PubChem CID
44842128
Structure
Molecular Formula
Status
Non-live
Molecular Weight
479.0 g/mol
Dates
- Create:2010-03-23
Chemical Structure Depiction
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide
InChI=1S/C26H23ClN2O3S/c1-15-19-13-17(27)11-12-20(19)32-23(15)25(31)29-26-22(18-9-5-6-10-21(18)33-26)24(30)28-14-16-7-3-2-4-8-16/h2-4,7-8,11-13H,5-6,9-10,14H2,1H3,(H,28,30)(H,29,31)
GXZTVVGROJIGPM-UHFFFAOYSA-N
CC1=C(OC2=C1C=C(C=C2)Cl)C(=O)NC3=C(C4=C(S3)CCCC4)C(=O)NCC5=CC=CC=C5
C26H23ClN2O3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
479.0 g/mol
Property Name
XLogP3-AA
Property Value
7.1
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
478.1117915 g/mol
Property Name
Monoisotopic Mass
Property Value
478.1117915 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
718
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
Old substance
CONTENTS