4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic acid

C9H12ClNO2S — CID 84796674

IUPAC4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic acid
SMILESCc1sc(C(N)CCC(=O)O)cc1Cl
InChIInChI=1S/C9H12ClNO2S/c1-5-6(10)4-8(14-5)7(11)2-3-9(12)13/h4,7H,2-3,11H2,1H3,(H,12,13)
InChIKeyVDUQGRCXXNFQTF-UHFFFAOYSA-N
MW233.72 g/mol
LogP2.57
Rot. Bonds4

About 4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic acid

4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic acid (PubChem CID 84796674) has the molecular formula C9H12ClNO2S and a molecular weight of 233.72 g/mol. Its IUPAC name is 4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic acid
PubChem CID84796674
Molecular FormulaC9H12ClNO2S
Molecular Weight233.72 g/mol
Exact Mass233.03
IUPAC Name4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic acid
SMILESCc1sc(C(N)CCC(=O)O)cc1Cl
InChIInChI=1S/C9H12ClNO2S/c1-5-6(10)4-8(14-5)7(11)2-3-9(12)13/h4,7H,2-3,11H2,1H3,(H,12,13)
InChIKeyVDUQGRCXXNFQTF-UHFFFAOYSA-N
XLogP2.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic 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

4-amino-4-(4-chloro-1,2-thiazol-5-yl)butanoic acid
CID 84686276
4-amino-4-(3-chloro-2-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403414
4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid
CID 84702865
4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid
CID 117408962
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid
CID 112519868
ethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate
CID 102764305
4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
CID 84688291
4-amino-4-(5-chloro-1-methylpyrrol-3-yl)butanoic acid
CID 84682309
4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid
CID 117419042
4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid
CID 117464407
4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403420

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic acid?
The IUPAC name of 4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic acid (CID 84796674) is 4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic acid is Cc1sc(C(N)CCC(=O)O)cc1Cl.
What is the InChIKey of 4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic acid?
The InChIKey is VDUQGRCXXNFQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2S/c1-5-6(10)4-8(14-5)7(11)2-3-9(12)13/h4,7H,2-3,11H2,1H3,(H,12,13).
What are the key properties of 4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic acid?
4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic acid has a molecular weight of 233.72 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic acid is sourced from PubChem (CID 84796674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).