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CID 32777229

PubChem CID
32777229
Structure
CID 32777229_small.png
Molecular Formula
Status
Non-live
Molecular Weight
340.24 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 32777229.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(5-bromothiophen-2-yl)methyl]-3-methoxy-4-methylbenzamide

2.1.2 InChI

InChI=1S/C14H14BrNO2S/c1-9-3-4-10(7-12(9)18-2)14(17)16-8-11-5-6-13(15)19-11/h3-7H,8H2,1-2H3,(H,16,17)

2.1.3 InChIKey

SSZRAZUZHVVGAR-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C=C(C=C1)C(=O)NCC2=CC=C(S2)Br)OC

2.2 Molecular Formula

C14H14BrNO2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
340.24 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
338.99286 g/mol
Property Name
Monoisotopic Mass
Property Value
338.99286 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.6 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
316
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

5 Information Sources

CONTENTS