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CID 41223890

PubChem CID
41223890
Structure
CID 41223890_small.png
Molecular Formula
Status
Non-live
Molecular Weight
416.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41223890.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-[4-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide

2.1.2 InChI

InChI=1S/C20H21N3O3S2/c1-13-4-5-14-12-18(27-17(14)11-13)20(24)22-15-6-8-16(9-7-15)28(25,26)23-19-3-2-10-21-19/h4-9,11,18H,2-3,10,12H2,1H3,(H,21,23)(H,22,24)/p+1/t18-/m0/s1

2.1.3 InChIKey

FRKTYHKNAQQTKE-SFHVURJKSA-O

2.1.4 SMILES

CC1=CC2=C(C[C@H](S2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=[NH+]CCC4)C=C1

2.2 Molecular Formula

C20H22N3O3S2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
416.5 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
416.11025892 g/mol
Property Name
Monoisotopic Mass
Property Value
416.11025892 g/mol
Property Name
Topological Polar Surface Area
Property Value
123 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
711
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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