4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide

C21H16N2O2S — CID 30594161

IUPAC4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2cccc(C#Cc3cccs3)c2)cc1
InChIInChI=1S/C21H16N2O2S/c1-15(24)22-18-10-8-17(9-11-18)21(25)23-19-5-2-4-16(14-19)7-12-20-6-3-13-26-20/h2-6,8-11,13-14H,1H3,(H,22,24)(H,23,25)
InChIKeyQRJJPDVCOWDMHP-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.36
Rot. Bonds3

About 4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide

4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide (PubChem CID 30594161) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
PubChem CID30594161
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2cccc(C#Cc3cccs3)c2)cc1
InChIInChI=1S/C21H16N2O2S/c1-15(24)22-18-10-8-17(9-11-18)21(25)23-19-5-2-4-16(14-19)7-12-20-6-3-13-26-20/h2-6,8-11,13-14H,1H3,(H,22,24)(H,23,25)
InChIKeyQRJJPDVCOWDMHP-UHFFFAOYSA-N
XLogP4.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide
CID 35230362
N-[3-(2-thiophen-2-ylethynyl)phenyl]thiophene-2-carboxamide
CID 30395696
3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]thiophene-2-carboxamide
CID 30694090
3-(diethylsulfamoyl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
CID 30594167
(2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
CID 33025180
2-bromo-4-fluoro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
CID 22829930
2-sulfanylidene-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1H-pyridine-3-carboxamide
CID 46536140
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
N-[2-oxo-2-[3-(2-thiophen-2-ylethynyl)anilino]ethyl]-2-phenylacetamide
CID 35230081
2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide
CID 71685823
4-acetamido-N-(3-hydroxyphenyl)benzamide
CID 110463964
4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid
CID 24662927

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide?
The IUPAC name of 4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide (CID 30594161) is 4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide?
The canonical SMILES for 4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide is CC(=O)Nc1ccc(C(=O)Nc2cccc(C#Cc3cccs3)c2)cc1.
What is the InChIKey of 4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide?
The InChIKey is QRJJPDVCOWDMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c1-15(24)22-18-10-8-17(9-11-18)21(25)23-19-5-2-4-16(14-19)7-12-20-6-3-13-26-20/h2-6,8-11,13-14H,1H3,(H,22,24)(H,23,25).
What are the key properties of 4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide?
4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide has a molecular weight of 360.44 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide is sourced from PubChem (CID 30594161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).