2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid

C14H13BrO2S — CID 84606441

IUPAC2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(Cc2ccc(Br)s2)c1
InChIInChI=1S/C14H13BrO2S/c1-9(14(16)17)11-4-2-3-10(7-11)8-12-5-6-13(15)18-12/h2-7,9H,8H2,1H3,(H,16,17)
InChIKeyYDAHFZJISVWIKS-UHFFFAOYSA-N
MW325.23 g/mol
LogP4.29
Rot. Bonds4

About 2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid

2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid (PubChem CID 84606441) has the molecular formula C14H13BrO2S and a molecular weight of 325.23 g/mol. Its IUPAC name is 2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid
PubChem CID84606441
Molecular FormulaC14H13BrO2S
Molecular Weight325.23 g/mol
Exact Mass323.98
IUPAC Name2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(Cc2ccc(Br)s2)c1
InChIInChI=1S/C14H13BrO2S/c1-9(14(16)17)11-4-2-3-10(7-11)8-12-5-6-13(15)18-12/h2-7,9H,8H2,1H3,(H,16,17)
InChIKeyYDAHFZJISVWIKS-UHFFFAOYSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2,2-difluoroethyl)phenyl]propanoic acid
CID 84680241
3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline
CID 116925874
2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 82619611
2-[3-(3,3-difluoropropyl)phenyl]propanoic acid
CID 84691838
4-[(5-bromothiophen-2-yl)methyl]benzoic acid
CID 116927184
2-[3-(3-ethylphenyl)phenyl]propanoic acid
CID 176514342
2-[3-(difluoromethyl)phenyl]propanoic acid
CID 84669259
2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid
CID 69325178
2,4-bis[3-(bromomethyl)phenyl]pentan-3-one
CID 150659469
(2S)-2-[(5-bromothiophen-2-yl)methoxy]propanoic acid
CID 104875968
2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid
CID 67389415
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid (CID 84606441) is 2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid is CC(C(=O)O)c1cccc(Cc2ccc(Br)s2)c1.
What is the InChIKey of 2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid?
The InChIKey is YDAHFZJISVWIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO2S/c1-9(14(16)17)11-4-2-3-10(7-11)8-12-5-6-13(15)18-12/h2-7,9H,8H2,1H3,(H,16,17).
What are the key properties of 2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid?
2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid has a molecular weight of 325.23 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 84606441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).