CID 44842176
PubChem CID
44842176
Structure
Molecular Formula
Status
Non-live
Molecular Weight
447.3 g/mol
Dates
- Create:2010-03-23
Chemical Structure Depiction
5-bromo-3-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide
InChI=1S/C20H19BrN2O3S/c1-10-13-9-11(21)7-8-14(13)26-17(10)19(25)23-20-16(18(24)22-2)12-5-3-4-6-15(12)27-20/h7-9H,3-6H2,1-2H3,(H,22,24)(H,23,25)
MEKLCKRICPOXGV-UHFFFAOYSA-N
CC1=C(OC2=C1C=C(C=C2)Br)C(=O)NC3=C(C4=C(S3)CCCC4)C(=O)NC
C20H19BrN2O3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
447.3 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
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
446.02998 g/mol
Property Name
Monoisotopic Mass
Property Value
446.02998 g/mol
Property Name
Topological Polar Surface Area
Property Value
99.6 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
592
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