2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid

C9H12ClNO2S — CID 79426680

IUPAC2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(Cl)cs1
InChIInChI=1S/C9H12ClNO2S/c1-6(9(12)13)11(2)4-8-3-7(10)5-14-8/h3,5-6H,4H2,1-2H3,(H,12,13)
InChIKeyIRQDAQUIDACUSO-UHFFFAOYSA-N
MW233.72 g/mol
LogP2.31
Rot. Bonds4

About 2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid

2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid (PubChem CID 79426680) has the molecular formula C9H12ClNO2S and a molecular weight of 233.72 g/mol. Its IUPAC name is 2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid
PubChem CID79426680
Molecular FormulaC9H12ClNO2S
Molecular Weight233.72 g/mol
Exact Mass233.03
IUPAC Name2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(Cl)cs1
InChIInChI=1S/C9H12ClNO2S/c1-6(9(12)13)11(2)4-8-3-7(10)5-14-8/h3,5-6H,4H2,1-2H3,(H,12,13)
InChIKeyIRQDAQUIDACUSO-UHFFFAOYSA-N
XLogP2.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-chlorothiophen-2-yl)methyl-methylamino]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

2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid
CID 102845011
2-N-[(4-chlorothiophen-2-yl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 120840356
2-[(4-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]acetic acid
CID 79428007
2-[(2,4-dichlorophenyl)methyl-methylamino]propanoic acid
CID 62638137
3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228319
2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 114454928
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(3-chlorophenyl)propan-1-one
CID 62052677
2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid
CID 62638904
(1S)-N-[(4-chlorothiophen-2-yl)methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine
CID 129403201
2-[tert-butyl-[(4-chlorothiophen-2-yl)methyl]amino]acetic acid
CID 79427127
2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 122036939
N'-[(4-chlorothiophen-2-yl)methyl]-N'-methylethane-1,2-diamine
CID 79427187

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid (CID 79426680) is 2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1cc(Cl)cs1.
What is the InChIKey of 2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid?
The InChIKey is IRQDAQUIDACUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2S/c1-6(9(12)13)11(2)4-8-3-7(10)5-14-8/h3,5-6H,4H2,1-2H3,(H,12,13).
What are the key properties of 2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid?
2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid has a molecular weight of 233.72 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 79426680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).