2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid

C17H20ClNO2S — CID 83951103

IUPAC2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid
SMILESCCN(CC)c1ccc(CC(C(=O)O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C17H20ClNO2S/c1-3-19(4-2)13-7-5-12(6-8-13)11-14(17(20)21)15-9-10-16(18)22-15/h5-10,14H,3-4,11H2,1-2H3,(H,20,21)
InChIKeyMCKQWYYXRXFYJN-UHFFFAOYSA-N
MW337.87 g/mol
LogP4.66
Rot. Bonds7

About 2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid

2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid (PubChem CID 83951103) has the molecular formula C17H20ClNO2S and a molecular weight of 337.87 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid
PubChem CID83951103
Molecular FormulaC17H20ClNO2S
Molecular Weight337.87 g/mol
Exact Mass337.09
IUPAC Name2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid
SMILESCCN(CC)c1ccc(CC(C(=O)O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C17H20ClNO2S/c1-3-19(4-2)13-7-5-12(6-8-13)11-14(17(20)21)15-9-10-16(18)22-15/h5-10,14H,3-4,11H2,1-2H3,(H,20,21)
InChIKeyMCKQWYYXRXFYJN-UHFFFAOYSA-N
XLogP4.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.87
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)propanoic acid
CID 83954308
2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride
CID 18314886
2-[[4-(diethylamino)phenyl]methyl]pentanedioic acid
CID 142115464
2-(5-chlorothiophen-2-yl)-3-(2-ethoxyphenyl)propanoic acid
CID 83955898
(2R)-1-[4-(diethylamino)phenyl]butan-2-ol
CID 94776154
(E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
CID 83951124
(2S)-1-[4-(diethylamino)phenyl]propan-2-ol
CID 94776344
(2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822955
1-(5-chlorothiophen-2-yl)-2-(4-propan-2-ylphenyl)ethanol
CID 65150022
(2R)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822956
1-(5-chlorothiophen-2-yl)propan-1-amine;oxalic acid
CID 19830112
2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid
CID 170880297

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid (CID 83951103) is 2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid is CCN(CC)c1ccc(CC(C(=O)O)c2ccc(Cl)s2)cc1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid?
The InChIKey is MCKQWYYXRXFYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2S/c1-3-19(4-2)13-7-5-12(6-8-13)11-14(17(20)21)15-9-10-16(18)22-15/h5-10,14H,3-4,11H2,1-2H3,(H,20,21).
What are the key properties of 2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid?
2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid has a molecular weight of 337.87 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid is sourced from PubChem (CID 83951103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).