4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide

C20H14N2O2S — CID 35230362

IUPAC4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)Nc2cccc(C#Cc3cccs3)c2)cc1
InChIInChI=1S/C20H14N2O2S/c21-19(23)15-7-9-16(10-8-15)20(24)22-17-4-1-3-14(13-17)6-11-18-5-2-12-25-18/h1-5,7-10,12-13H,(H2,21,23)(H,22,24)
InChIKeyOPPCTQLDFCNJMT-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.50
Rot. Bonds3

About 4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide

4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide (PubChem CID 35230362) has the molecular formula C20H14N2O2S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide
PubChem CID35230362
Molecular FormulaC20H14N2O2S
Molecular Weight346.41 g/mol
Exact Mass346.08
IUPAC Name4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)Nc2cccc(C#Cc3cccs3)c2)cc1
InChIInChI=1S/C20H14N2O2S/c21-19(23)15-7-9-16(10-8-15)20(24)22-17-4-1-3-14(13-17)6-11-18-5-2-12-25-18/h1-5,7-10,12-13H,(H2,21,23)(H,22,24)
InChIKeyOPPCTQLDFCNJMT-UHFFFAOYSA-N
XLogP3.50
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.50
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-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
CID 30594161
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
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
(2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
CID 33025180
3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide
CID 22110606
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-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid
CID 24662927
2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
CID 46536057

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide (CID 35230362) is 4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide is NC(=O)c1ccc(C(=O)Nc2cccc(C#Cc3cccs3)c2)cc1.
What is the InChIKey of 4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide?
The InChIKey is OPPCTQLDFCNJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S/c21-19(23)15-7-9-16(10-8-15)20(24)22-17-4-1-3-14(13-17)6-11-18-5-2-12-25-18/h1-5,7-10,12-13H,(H2,21,23)(H,22,24).
What are the key properties of 4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide?
4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide has a molecular weight of 346.41 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 35230362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).