CID 44842187
PubChem CID
44842187
Structure
Molecular Formula
Status
Non-live
Molecular Weight
461.4 g/mol
Dates
- Create:2010-03-23
Chemical Structure Depiction
5-bromo-N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide
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)
KGHYAHZQKFUQPT-UHFFFAOYSA-N
CCNC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=C(C4=C(O3)C=CC(=C4)Br)C
C21H21BrN2O3S
Property Name
Property Value
Reference
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
Old substance
CONTENTS