3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid

C13H11BrO2S — CID 65430568

IUPAC3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid
SMILESO=C(O)C(Cc1sccc1Br)c1ccccc1
InChIInChI=1S/C13H11BrO2S/c14-11-6-7-17-12(11)8-10(13(15)16)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,15,16)
InChIKeyNFTADDQJNPQSHN-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.92
Rot. Bonds4

About 3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid

3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid (PubChem CID 65430568) has the molecular formula C13H11BrO2S and a molecular weight of 311.20 g/mol. Its IUPAC name is 3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid
PubChem CID65430568
Molecular FormulaC13H11BrO2S
Molecular Weight311.20 g/mol
Exact Mass309.97
IUPAC Name3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid
SMILESO=C(O)C(Cc1sccc1Br)c1ccccc1
InChIInChI=1S/C13H11BrO2S/c14-11-6-7-17-12(11)8-10(13(15)16)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,15,16)
InChIKeyNFTADDQJNPQSHN-UHFFFAOYSA-N
XLogP3.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid
CID 79440338
3-(3-methylthiophen-2-yl)-2-phenylpropanoic acid
CID 79014830
1-(3-bromothiophen-2-yl)-4-phenylpentan-2-ol
CID 65150014
N-[(3-bromothiophen-2-yl)methyl]-2-hydroxy-2-phenylacetamide
CID 103717860
(2S)-2,3-diphenylpropanoic acid
CID 737125
5-amino-1-(3-bromothiophen-2-yl)-5-phenylpentan-2-one
CID 116570893
3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)propanoic acid
CID 112749439
2-(4-aminophenyl)-3-(3-methylthiophen-2-yl)propanoic acid
CID 83951611
3-bromo-2-(3-bromo-3-phenylpropyl)thiophene
CID 63471406
1-(3-bromothiophen-2-yl)-4-phenylbutan-2-ol
CID 62606159
3-(3-bromothiophen-2-yl)-2-phenyl-N-propylpropan-1-amine
CID 65431914
(2R)-2-[(3-bromothiophen-2-yl)methylamino]-2-phenylethanol
CID 95027212

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid?
The IUPAC name of 3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid (CID 65430568) is 3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid?
The canonical SMILES for 3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid is O=C(O)C(Cc1sccc1Br)c1ccccc1.
What is the InChIKey of 3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid?
The InChIKey is NFTADDQJNPQSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2S/c14-11-6-7-17-12(11)8-10(13(15)16)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,15,16).
What are the key properties of 3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid?
3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid has a molecular weight of 311.20 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid is sourced from PubChem (CID 65430568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).