2-[4-(5-bromothiophene-2-carbonyl)phenyl]propanoic acid

C14H11BrO3S — CID 3060061

IUPAC2-[4-(5-bromothiophene-2-carbonyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C14H11BrO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)
InChIKeyMIDVSBUJTYXYLJ-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.93
Rot. Bonds4

About 2-[4-(5-bromothiophene-2-carbonyl)phenyl]propanoic acid

2-[4-(5-bromothiophene-2-carbonyl)phenyl]propanoic acid (PubChem CID 3060061) has the molecular formula C14H11BrO3S and a molecular weight of 339.21 g/mol. Its IUPAC name is 2-[4-(5-bromothiophene-2-carbonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(5-bromothiophene-2-carbonyl)phenyl]propanoic acid
PubChem CID3060061
Molecular FormulaC14H11BrO3S
Molecular Weight339.21 g/mol
Exact Mass337.96
IUPAC Name2-[4-(5-bromothiophene-2-carbonyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C14H11BrO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)
InChIKeyMIDVSBUJTYXYLJ-UHFFFAOYSA-N
XLogP3.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromothiophene-2-carbonyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(5-bromothiophene-2-carbonyl)phenyl]propanoic acid (CID 3060061) is 2-[4-(5-bromothiophene-2-carbonyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(5-bromothiophene-2-carbonyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(5-bromothiophene-2-carbonyl)phenyl]propanoic acid is CC(C(=O)O)c1ccc(C(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of 2-[4-(5-bromothiophene-2-carbonyl)phenyl]propanoic acid?
The InChIKey is MIDVSBUJTYXYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18).
What are the key properties of 2-[4-(5-bromothiophene-2-carbonyl)phenyl]propanoic acid?
2-[4-(5-bromothiophene-2-carbonyl)phenyl]propanoic acid has a molecular weight of 339.21 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromothiophene-2-carbonyl)phenyl]propanoic acid is sourced from PubChem (CID 3060061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).