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

C18H23NO3S — CID 22688049

IUPAC3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid
SMILESCN(C)CCCOc1cccc(CC(C(=O)O)c2cccs2)c1
InChIInChI=1S/C18H23NO3S/c1-19(2)9-5-10-22-15-7-3-6-14(12-15)13-16(18(20)21)17-8-4-11-23-17/h3-4,6-8,11-12,16H,5,9-10,13H2,1-2H3,(H,20,21)
InChIKeyWGWYIAPQVDBARV-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.49
Rot. Bonds9

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

3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid (PubChem CID 22688049) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid
PubChem CID22688049
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid
SMILESCN(C)CCCOc1cccc(CC(C(=O)O)c2cccs2)c1
InChIInChI=1S/C18H23NO3S/c1-19(2)9-5-10-22-15-7-3-6-14(12-15)13-16(18(20)21)17-8-4-11-23-17/h3-4,6-8,11-12,16H,5,9-10,13H2,1-2H3,(H,20,21)
InChIKeyWGWYIAPQVDBARV-UHFFFAOYSA-N
XLogP3.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 22687888
3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid
CID 22681229
3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid
CID 22680332
3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83952104
3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 20990244
3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 20994023
3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22685131
3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 20986503
3-(3-hydroxy-4-methoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22681173
3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 20990776
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid
CID 22686314
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 22681442

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid (CID 22688049) is 3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid is CN(C)CCCOc1cccc(CC(C(=O)O)c2cccs2)c1.
What is the InChIKey of 3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid?
The InChIKey is WGWYIAPQVDBARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-19(2)9-5-10-22-15-7-3-6-14(12-15)13-16(18(20)21)17-8-4-11-23-17/h3-4,6-8,11-12,16H,5,9-10,13H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid?
3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid has a molecular weight of 333.45 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 22688049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).