3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid

C14H13BrO2S — CID 84606425

IUPAC3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid
SMILESO=C(O)CC(Cc1cccs1)c1ccc(Br)cc1
InChIInChI=1S/C14H13BrO2S/c15-12-5-3-10(4-6-12)11(9-14(16)17)8-13-2-1-7-18-13/h1-7,11H,8-9H2,(H,16,17)
InChIKeyZASLHSXJFGITEL-UHFFFAOYSA-N
MW325.23 g/mol
LogP4.31
Rot. Bonds5

About 3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid

3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid (PubChem CID 84606425) has the molecular formula C14H13BrO2S and a molecular weight of 325.23 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid
PubChem CID84606425
Molecular FormulaC14H13BrO2S
Molecular Weight325.23 g/mol
Exact Mass323.98
IUPAC Name3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid
SMILESO=C(O)CC(Cc1cccs1)c1ccc(Br)cc1
InChIInChI=1S/C14H13BrO2S/c15-12-5-3-10(4-6-12)11(9-14(16)17)8-13-2-1-7-18-13/h1-7,11H,8-9H2,(H,16,17)
InChIKeyZASLHSXJFGITEL-UHFFFAOYSA-N
XLogP4.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane
CID 90862250
4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid
CID 82534868
N-[1-(4-bromophenyl)ethyl]-2-thiophen-2-ylacetamide
CID 42999115
2-[4-bromo-3-(4-bromophenyl)butyl]thiophene
CID 79434883
2-[3-bromo-2-(4-chlorophenyl)propyl]thiophene
CID 79434107
(2R)-2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 39236389
2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 57167888
3-(thiophen-2-ylmethylsulfinyl)butanoic acid
CID 66113265
(2S)-2-(4-chlorophenyl)-3-thiophen-2-ylpropanoic acid
CID 42051111
N-[(S)-(4-bromophenyl)-phenylmethyl]thiophene-2-carboxamide
CID 95151159
3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 11579638
(3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid
CID 100633806

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid?
The IUPAC name of 3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid (CID 84606425) is 3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid is O=C(O)CC(Cc1cccs1)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid?
The InChIKey is ZASLHSXJFGITEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO2S/c15-12-5-3-10(4-6-12)11(9-14(16)17)8-13-2-1-7-18-13/h1-7,11H,8-9H2,(H,16,17).
What are the key properties of 3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid?
3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid has a molecular weight of 325.23 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 84606425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).