3-(2-phenylethyl)thiophene-2-carboxylic acid

C13H12O2S — CID 12703606

IUPAC3-(2-phenylethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CCc1ccccc1
InChIInChI=1S/C13H12O2S/c14-13(15)12-11(8-9-16-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,14,15)
InChIKeyXTFXAAIVUREAMD-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.23
Rot. Bonds4

About 3-(2-phenylethyl)thiophene-2-carboxylic acid

3-(2-phenylethyl)thiophene-2-carboxylic acid (PubChem CID 12703606) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-(2-phenylethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-phenylethyl)thiophene-2-carboxylic acid
PubChem CID12703606
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name3-(2-phenylethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CCc1ccccc1
InChIInChI=1S/C13H12O2S/c14-13(15)12-11(8-9-16-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,14,15)
InChIKeyXTFXAAIVUREAMD-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[methyl(2-phenylethyl)amino]methyl]thiophene-2-carboxylic acid
CID 65488572
1-(3-ethylthiophen-2-yl)-3-phenylpropan-1-one
CID 114962833
3-(3-methylbutyl)thiophene-2-carboxylic acid
CID 141207026
3-(2-phenylethoxy)thiophene-2-carboxylic acid
CID 55203100
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-[2-[3-(2,2-dimethylpropanoylcarbamoyl)phenyl]ethyl]thiophene-2-carboxylic acid
CID 150537693
7-[2-(3-phenylpropanoyl)thiophen-3-yl]heptanoic acid
CID 15666625
2-phenylethylbenzene;thiophene-2-carboxylic acid
CID 175841387
3-(pyrrol-1-ylmethyl)thiophene-2-carboxylic acid
CID 14910436
1-(3-methylthiophen-2-yl)-3-phenylpropan-1-one
CID 59179659
3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63639033
3-[(3-ethenylphenyl)methyl]thiophene-2-carboxylic acid
CID 170172833

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(2-phenylethyl)thiophene-2-carboxylic acid (CID 12703606) is 3-(2-phenylethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-phenylethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-phenylethyl)thiophene-2-carboxylic acid is O=C(O)c1sccc1CCc1ccccc1.
What is the InChIKey of 3-(2-phenylethyl)thiophene-2-carboxylic acid?
The InChIKey is XTFXAAIVUREAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c14-13(15)12-11(8-9-16-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,14,15).
What are the key properties of 3-(2-phenylethyl)thiophene-2-carboxylic acid?
3-(2-phenylethyl)thiophene-2-carboxylic acid has a molecular weight of 232.30 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 12703606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).