3-(1-thiophen-2-ylethoxy)benzoic acid

C13H12O3S — CID 82037598

IUPAC3-(1-thiophen-2-ylethoxy)benzoic acid
SMILESCC(Oc1cccc(C(=O)O)c1)c1cccs1
InChIInChI=1S/C13H12O3S/c1-9(12-6-3-7-17-12)16-11-5-2-4-10(8-11)13(14)15/h2-9H,1H3,(H,14,15)
InChIKeyNQEZYZIMYBTCME-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.59
Rot. Bonds4

About 3-(1-thiophen-2-ylethoxy)benzoic acid

3-(1-thiophen-2-ylethoxy)benzoic acid (PubChem CID 82037598) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-(1-thiophen-2-ylethoxy)benzoic acid.

Molecular Properties

Compound Name3-(1-thiophen-2-ylethoxy)benzoic acid
PubChem CID82037598
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name3-(1-thiophen-2-ylethoxy)benzoic acid
SMILESCC(Oc1cccc(C(=O)O)c1)c1cccs1
InChIInChI=1S/C13H12O3S/c1-9(12-6-3-7-17-12)16-11-5-2-4-10(8-11)13(14)15/h2-9H,1H3,(H,14,15)
InChIKeyNQEZYZIMYBTCME-UHFFFAOYSA-N
XLogP3.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid
CID 51704015
3-methoxy-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 7918037
3-(difluoromethoxy)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]benzamide
CID 9051674
3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid
CID 103243828
5-chloro-2-(1-thiophen-2-ylethoxy)benzoic acid
CID 82037902
3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid
CID 43173275
3-methoxy-N-[(S)-phenyl(thiophen-2-yl)methyl]benzamide
CID 8820699
3-[2-(1-thiophen-2-ylpropan-2-ylamino)ethoxy]benzoic acid
CID 103251829
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid
CID 102823742
2-(3-acetylphenoxy)-N-(1-thiophen-2-ylethyl)acetamide
CID 18170275
3-propan-2-yloxy-N-(thiophen-2-ylmethyl)benzamide
CID 17142466
3-[(1R)-1-carboxypropoxy]benzoic acid
CID 73424719

Frequently Asked Questions

What is the IUPAC name of 3-(1-thiophen-2-ylethoxy)benzoic acid?
The IUPAC name of 3-(1-thiophen-2-ylethoxy)benzoic acid (CID 82037598) is 3-(1-thiophen-2-ylethoxy)benzoic acid.
What is the SMILES notation for 3-(1-thiophen-2-ylethoxy)benzoic acid?
The canonical SMILES for 3-(1-thiophen-2-ylethoxy)benzoic acid is CC(Oc1cccc(C(=O)O)c1)c1cccs1.
What is the InChIKey of 3-(1-thiophen-2-ylethoxy)benzoic acid?
The InChIKey is NQEZYZIMYBTCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-9(12-6-3-7-17-12)16-11-5-2-4-10(8-11)13(14)15/h2-9H,1H3,(H,14,15).
What are the key properties of 3-(1-thiophen-2-ylethoxy)benzoic acid?
3-(1-thiophen-2-ylethoxy)benzoic acid has a molecular weight of 248.30 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-thiophen-2-ylethoxy)benzoic acid is sourced from PubChem (CID 82037598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).