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

C19H11BrFNOS — CID 22829930

IUPAC2-bromo-4-fluoro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C#Cc2cccs2)c1)c1ccc(F)cc1Br
InChIInChI=1S/C19H11BrFNOS/c20-18-12-14(21)7-9-17(18)19(23)22-15-4-1-3-13(11-15)6-8-16-5-2-10-24-16/h1-5,7,9-12H,(H,22,23)
InChIKeyKSZBBPUNXHDMNG-UHFFFAOYSA-N
MW400.27 g/mol
LogP5.30
Rot. Bonds2

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

2-bromo-4-fluoro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide (PubChem CID 22829930) has the molecular formula C19H11BrFNOS and a molecular weight of 400.27 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
PubChem CID22829930
Molecular FormulaC19H11BrFNOS
Molecular Weight400.27 g/mol
Exact Mass398.97
IUPAC Name2-bromo-4-fluoro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C#Cc2cccs2)c1)c1ccc(F)cc1Br
InChIInChI=1S/C19H11BrFNOS/c20-18-12-14(21)7-9-17(18)19(23)22-15-4-1-3-13(11-15)6-8-16-5-2-10-24-16/h1-5,7,9-12H,(H,22,23)
InChIKeyKSZBBPUNXHDMNG-UHFFFAOYSA-N
XLogP5.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.27
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-thiophen-2-ylethynyl)phenyl]thiophene-2-carboxamide
CID 30395696
4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide
CID 35230362
2-sulfanylidene-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1H-pyridine-3-carboxamide
CID 46536140
2-bromo-4-fluoro-N-(3-hydroxyphenyl)benzamide
CID 28739689
3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]thiophene-2-carboxamide
CID 30694090
4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
CID 30594161
2-bromo-4-fluoro-N-phenylbenzamide
CID 17461201
(2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
CID 33025180
N-[2-oxo-2-[3-(2-thiophen-2-ylethynyl)anilino]ethyl]-2-phenylacetamide
CID 35230081
2-bromo-N-[3-(butanoylamino)phenyl]-4-fluorobenzamide
CID 53245435
2-bromo-N-[3-(cyanomethoxy)phenyl]-4-fluorobenzamide
CID 43175442
3-(diethylsulfamoyl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
CID 30594167

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide?
The IUPAC name of 2-bromo-4-fluoro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide (CID 22829930) is 2-bromo-4-fluoro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide?
The canonical SMILES for 2-bromo-4-fluoro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide is O=C(Nc1cccc(C#Cc2cccs2)c1)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide?
The InChIKey is KSZBBPUNXHDMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrFNOS/c20-18-12-14(21)7-9-17(18)19(23)22-15-4-1-3-13(11-15)6-8-16-5-2-10-24-16/h1-5,7,9-12H,(H,22,23).
What are the key properties of 2-bromo-4-fluoro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide?
2-bromo-4-fluoro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide has a molecular weight of 400.27 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide is sourced from PubChem (CID 22829930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).