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Acetamide, N-(3-methylphenyl)-2-(2-thienyl)-

PubChem CID
531784
Structure
Acetamide, N-(3-methylphenyl)-2-(2-thienyl)-_small.png
Acetamide, N-(3-methylphenyl)-2-(2-thienyl)-_3D_Structure.png
Molecular Formula
Synonyms
  • Acetamide, N-(3-methylphenyl)-2-(2-thienyl)-
  • N-(3-methylphenyl)-2-thiophen-2-ylacetamide
  • N-(3-methylphenyl)-2-(2-thienyl)acetamide
  • SLSWSHIKFSCHTK-UHFFFAOYSA-N
  • STL389925
Molecular Weight
231.32 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Acetamide, N-(3-methylphenyl)-2-(2-thienyl)-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(3-methylphenyl)-2-thiophen-2-ylacetamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C13H13NOS/c1-10-4-2-5-11(8-10)14-13(15)9-12-6-3-7-16-12/h2-8H,9H2,1H3,(H,14,15)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

SLSWSHIKFSCHTK-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1=CC(=CC=C1)NC(=O)CC2=CC=CS2
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C13H13NOS
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
231.32 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
231.07178521 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
231.07178521 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
57.3Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
244
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Kovats Retention Index

Semi-standard non-polar
2053

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
306902
Library
Main library
Total Peaks
67
m/z Top Peak
98
m/z 2nd Highest
231
m/z 3rd Highest
97
Thumbnail
Thumbnail
2 of 2
Technique
GC/MS
Source of Spectrum
DigiLab GmbH (C) 2024
Copyright
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
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6 Chemical Vendors

7 Biological Test Results

7.1 BioAssay Results

8 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Acetamide, N-(3-methylphenyl)-2-(2-thienyl)-
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    N-(3-Methylphenyl)-2-(thiophen-2-yl)acetamide
    https://spectrabase.com/spectrum/Dn7UoEe8KqO
  3. PubChem
CONTENTS