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2-[(Thiophen-2-ylacetyl)amino]benzamide

PubChem CID
1147556
Structure
2-[(Thiophen-2-ylacetyl)amino]benzamide_small.png
2-[(Thiophen-2-ylacetyl)amino]benzamide_3D_Structure.png
Molecular Formula
Synonyms
  • 2-[(thiophen-2-ylacetyl)amino]benzamide
  • 2-(2-Thiophen-2-yl-acetylamino)-benzamide
  • Oprea1_430602
  • Oprea1_872840
  • MLS001207142
Molecular Weight
260.31 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-07-10
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-[(Thiophen-2-ylacetyl)amino]benzamide.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
deamino-Gly(thien-2-yl)-2Abz-NH2
Sequence
XX
HELM
PEPTIDE1{[*C(=O)Cc1cccs1 |$_R2;;;;;;;;$|].[*Nc1ccccc1C(=O)N |$_R1;;;;;;;;;;$|]}$$$$
IUPAC
N-(deamino-2-thien-2-yl-glycyl)-2-aminobenzamide

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-[(2-thiophen-2-ylacetyl)amino]benzamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C13H12N2O2S/c14-13(17)10-5-1-2-6-11(10)15-12(16)8-9-4-3-7-18-9/h1-7H,8H2,(H2,14,17)(H,15,16)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

PMSLVFUXBWZSFO-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

C1=CC=C(C(=C1)C(=O)N)NC(=O)CC2=CC=CS2
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

3.2 Molecular Formula

C13H12N2O2S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 ChEMBL ID

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
260.31 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
1.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
260.06194880 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
260.06194880 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
100Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
322
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2019.01.04)

4.2 Experimental Properties

4.2.1 Solubility

38.3 [ug/mL] (The mean of the results at pH 7.4)

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 MolGenie Organic Chemistry Ontology

10 Information Sources

CONTENTS