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CID 41733913

PubChem CID
41733913
Structure
CID 41733913_small.png
Molecular Formula
Status
Non-live
Molecular Weight
440.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41733913.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

2.1.2 InChI

InChI=1S/C22H24N4O4S/c1-4-26-20(16-7-5-6-8-17(16)28-3)24-25-22(26)31-14(2)21(27)23-15-9-10-18-19(13-15)30-12-11-29-18/h5-10,13-14H,4,11-12H2,1-3H3,(H,23,27)/t14-/m0/s1

2.1.3 InChIKey

BRIUJDYGCSSOED-AWEZNQCLSA-N

2.1.4 SMILES

CCN1C(=NN=C1S[C@@H](C)C(=O)NC2=CC3=C(C=C2)OCCO3)C4=CC=CC=C4OC

2.2 Molecular Formula

C22H24N4O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
440.5 g/mol
Property Name
XLogP3-AA
Property Value
3.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
440.15182643 g/mol
Property Name
Monoisotopic Mass
Property Value
440.15182643 g/mol
Property Name
Topological Polar Surface Area
Property Value
113 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
600
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