CID 44842094
PubChem CID
44842094
Structure
Molecular Formula
Status
Non-live
Molecular Weight
458.6 g/mol
Dates
- Create:2010-03-23
Chemical Structure Depiction
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
InChI=1S/C27H26N2O3S/c1-16-12-13-19-17(2)24(32-21(19)14-16)26(31)29-27-23(20-10-6-7-11-22(20)33-27)25(30)28-15-18-8-4-3-5-9-18/h3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3,(H,28,30)(H,29,31)
NERPLUAGCKXBCV-UHFFFAOYSA-N
CC1=CC2=C(C=C1)C(=C(O2)C(=O)NC3=C(C4=C(S3)CCCC4)C(=O)NCC5=CC=CC=C5)C
C27H26N2O3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
458.6 g/mol
Property Name
XLogP3-AA
Property Value
6.8
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
458.16641387 g/mol
Property Name
Monoisotopic Mass
Property Value
458.16641387 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
711
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