3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid

C11H15BrClNO2S — CID 102844851

IUPAC3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid
SMILESCCN(CC)C(CC(=O)O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C11H15BrClNO2S/c1-3-14(4-2)8(6-10(15)16)9-5-7(12)11(13)17-9/h5,8H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyLZCGMICLKTYJOX-UHFFFAOYSA-N
MW340.67 g/mol
LogP4.02
Rot. Bonds6

About 3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid

3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid (PubChem CID 102844851) has the molecular formula C11H15BrClNO2S and a molecular weight of 340.67 g/mol. Its IUPAC name is 3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid
PubChem CID102844851
Molecular FormulaC11H15BrClNO2S
Molecular Weight340.67 g/mol
Exact Mass338.97
IUPAC Name3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid
SMILESCCN(CC)C(CC(=O)O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C11H15BrClNO2S/c1-3-14(4-2)8(6-10(15)16)9-5-7(12)11(13)17-9/h5,8H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyLZCGMICLKTYJOX-UHFFFAOYSA-N
XLogP4.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.67
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)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

5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid
CID 102828955
3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid
CID 114076990
(3R)-3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanamide
CID 102841382
3-(4-bromophenyl)-3-(diethylamino)propanoic acid
CID 64527008
2-[acetyl(propyl)amino]-2-(4-bromo-5-chlorothiophen-2-yl)acetic acid
CID 102841065
2-(4-bromo-5-chlorothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetamide
CID 102840263
methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate
CID 102841350
ethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate
CID 64540954
3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid
CID 102845004
3-bromo-2-chloro-5-(1-chlorobutyl)thiophene
CID 102836404
5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid
CID 102828994
3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid
CID 113471092

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid?
The IUPAC name of 3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid (CID 102844851) is 3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid.
What is the SMILES notation for 3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid?
The canonical SMILES for 3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid is CCN(CC)C(CC(=O)O)c1cc(Br)c(Cl)s1.
What is the InChIKey of 3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid?
The InChIKey is LZCGMICLKTYJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNO2S/c1-3-14(4-2)8(6-10(15)16)9-5-7(12)11(13)17-9/h5,8H,3-4,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid?
3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid has a molecular weight of 340.67 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid is sourced from PubChem (CID 102844851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).