2-[4-[(4-bromothiophen-2-yl)methyl]phenyl]-2-methylpropanoic acid

C15H15BrO2S — CID 84612021

IUPAC2-[4-[(4-bromothiophen-2-yl)methyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(Cc2cc(Br)cs2)cc1
InChIInChI=1S/C15H15BrO2S/c1-15(2,14(17)18)11-5-3-10(4-6-11)7-13-8-12(16)9-19-13/h3-6,8-9H,7H2,1-2H3,(H,17,18)
InChIKeyKHUWHQLDWUOHQK-UHFFFAOYSA-N
MW339.25 g/mol
LogP4.46
Rot. Bonds4

About 2-[4-[(4-bromothiophen-2-yl)methyl]phenyl]-2-methylpropanoic acid

2-[4-[(4-bromothiophen-2-yl)methyl]phenyl]-2-methylpropanoic acid (PubChem CID 84612021) has the molecular formula C15H15BrO2S and a molecular weight of 339.25 g/mol. Its IUPAC name is 2-[4-[(4-bromothiophen-2-yl)methyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(4-bromothiophen-2-yl)methyl]phenyl]-2-methylpropanoic acid
PubChem CID84612021
Molecular FormulaC15H15BrO2S
Molecular Weight339.25 g/mol
Exact Mass338.00
IUPAC Name2-[4-[(4-bromothiophen-2-yl)methyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(Cc2cc(Br)cs2)cc1
InChIInChI=1S/C15H15BrO2S/c1-15(2,14(17)18)11-5-3-10(4-6-11)7-13-8-12(16)9-19-13/h3-6,8-9H,7H2,1-2H3,(H,17,18)
InChIKeyKHUWHQLDWUOHQK-UHFFFAOYSA-N
XLogP4.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
CID 82489193
2-(4-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-2-methylpropanamide
CID 80556329
2-(5-ethylthiophen-3-yl)-2-methylpropanoic acid
CID 90735803
2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid
CID 65263735
2-methyl-2-[4-(2-oxoethyl)phenyl]propanoic acid
CID 141497215
N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide
CID 63531679
2-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]-N-methylacetamide
CID 43714168
3-(4-bromothiophen-2-yl)-2-cyclopropyl-2-methylpropanoic acid
CID 83148913
2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-phenylpropanamide
CID 62489282
2-[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetohydrazide
CID 105351841
1-(4-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)propan-2-amine
CID 62621109
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid
CID 106699183

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromothiophen-2-yl)methyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(4-bromothiophen-2-yl)methyl]phenyl]-2-methylpropanoic acid (CID 84612021) is 2-[4-[(4-bromothiophen-2-yl)methyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(4-bromothiophen-2-yl)methyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(4-bromothiophen-2-yl)methyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(Cc2cc(Br)cs2)cc1.
What is the InChIKey of 2-[4-[(4-bromothiophen-2-yl)methyl]phenyl]-2-methylpropanoic acid?
The InChIKey is KHUWHQLDWUOHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO2S/c1-15(2,14(17)18)11-5-3-10(4-6-11)7-13-8-12(16)9-19-13/h3-6,8-9H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[(4-bromothiophen-2-yl)methyl]phenyl]-2-methylpropanoic acid?
2-[4-[(4-bromothiophen-2-yl)methyl]phenyl]-2-methylpropanoic acid has a molecular weight of 339.25 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromothiophen-2-yl)methyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 84612021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).