methyl 3-methyl-2-(5-thiophen-2-yl-1H-imidazol-2-yl)butanoate

C13H16N2O2S — CID 116883086

IUPACmethyl 3-methyl-2-(5-thiophen-2-yl-1H-imidazol-2-yl)butanoate
SMILESCOC(=O)C(c1ncc(-c2cccs2)[nH]1)C(C)C
InChIInChI=1S/C13H16N2O2S/c1-8(2)11(13(16)17-3)12-14-7-9(15-12)10-5-4-6-18-10/h4-8,11H,1-3H3,(H,14,15)
InChIKeyXEKNZIDJMCYGEO-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.05
Rot. Bonds4

About methyl 3-methyl-2-(5-thiophen-2-yl-1H-imidazol-2-yl)butanoate

methyl 3-methyl-2-(5-thiophen-2-yl-1H-imidazol-2-yl)butanoate (PubChem CID 116883086) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is methyl 3-methyl-2-(5-thiophen-2-yl-1H-imidazol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(5-thiophen-2-yl-1H-imidazol-2-yl)butanoate
PubChem CID116883086
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Namemethyl 3-methyl-2-(5-thiophen-2-yl-1H-imidazol-2-yl)butanoate
SMILESCOC(=O)C(c1ncc(-c2cccs2)[nH]1)C(C)C
InChIInChI=1S/C13H16N2O2S/c1-8(2)11(13(16)17-3)12-14-7-9(15-12)10-5-4-6-18-10/h4-8,11H,1-3H3,(H,14,15)
InChIKeyXEKNZIDJMCYGEO-UHFFFAOYSA-N
XLogP3.05
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-methyl-2-(5-thiophen-2-yl-1H-imidazol-2-yl)butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(5-thiophen-2-yl-1H-imidazol-2-yl)butanoate?
The IUPAC name of methyl 3-methyl-2-(5-thiophen-2-yl-1H-imidazol-2-yl)butanoate (CID 116883086) is methyl 3-methyl-2-(5-thiophen-2-yl-1H-imidazol-2-yl)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(5-thiophen-2-yl-1H-imidazol-2-yl)butanoate?
The canonical SMILES for methyl 3-methyl-2-(5-thiophen-2-yl-1H-imidazol-2-yl)butanoate is COC(=O)C(c1ncc(-c2cccs2)[nH]1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(5-thiophen-2-yl-1H-imidazol-2-yl)butanoate?
The InChIKey is XEKNZIDJMCYGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-8(2)11(13(16)17-3)12-14-7-9(15-12)10-5-4-6-18-10/h4-8,11H,1-3H3,(H,14,15).
What are the key properties of methyl 3-methyl-2-(5-thiophen-2-yl-1H-imidazol-2-yl)butanoate?
methyl 3-methyl-2-(5-thiophen-2-yl-1H-imidazol-2-yl)butanoate has a molecular weight of 264.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(5-thiophen-2-yl-1H-imidazol-2-yl)butanoate is sourced from PubChem (CID 116883086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).