3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid

C17H21NO3S — CID 20994023

IUPAC3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
SMILESCN(C)CCOc1ccccc1CC(C(=O)O)c1cccs1
InChIInChI=1S/C17H21NO3S/c1-18(2)9-10-21-15-7-4-3-6-13(15)12-14(17(19)20)16-8-5-11-22-16/h3-8,11,14H,9-10,12H2,1-2H3,(H,19,20)
InChIKeyKHAWSFISFGZQMS-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.10
Rot. Bonds8

About 3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid

3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid (PubChem CID 20994023) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
PubChem CID20994023
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
SMILESCN(C)CCOc1ccccc1CC(C(=O)O)c1cccs1
InChIInChI=1S/C17H21NO3S/c1-18(2)9-10-21-15-7-4-3-6-13(15)12-14(17(19)20)16-8-5-11-22-16/h3-8,11,14H,9-10,12H2,1-2H3,(H,19,20)
InChIKeyKHAWSFISFGZQMS-UHFFFAOYSA-N
XLogP3.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83954608
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 22681442
3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid
CID 22681229
3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 22688049
3-(2-butoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83954492
3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 20990244
3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride
CID 39260422
3-(2,3-dichlorophenyl)-2-thiophen-2-ylpropanoic acid
CID 83954863
2-[(2-methoxyphenyl)methyl]-3-thiophen-2-ylpropanoic acid
CID 60794367
3-[[2-(2-hydroxyethoxy)phenyl]methyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 111459238
2-(5-chlorothiophen-2-yl)-3-(2-ethoxyphenyl)propanoic acid
CID 83955898
3-(3-hydroxy-4-methoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22681173

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid (CID 20994023) is 3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid is CN(C)CCOc1ccccc1CC(C(=O)O)c1cccs1.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid?
The InChIKey is KHAWSFISFGZQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-18(2)9-10-21-15-7-4-3-6-13(15)12-14(17(19)20)16-8-5-11-22-16/h3-8,11,14H,9-10,12H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid?
3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid has a molecular weight of 319.43 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 20994023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).