ethyl 2-(2-thiophen-2-ylimidazol-1-yl)butanoate

C13H16N2O2S — CID 64662267

IUPACethyl 2-(2-thiophen-2-ylimidazol-1-yl)butanoate
SMILESCCOC(=O)C(CC)n1ccnc1-c1cccs1
InChIInChI=1S/C13H16N2O2S/c1-3-10(13(16)17-4-2)15-8-7-14-12(15)11-6-5-9-18-11/h5-10H,3-4H2,1-2H3
InChIKeyDAXVMVDQJSIOBP-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.13
Rot. Bonds5

About ethyl 2-(2-thiophen-2-ylimidazol-1-yl)butanoate

ethyl 2-(2-thiophen-2-ylimidazol-1-yl)butanoate (PubChem CID 64662267) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is ethyl 2-(2-thiophen-2-ylimidazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(2-thiophen-2-ylimidazol-1-yl)butanoate
PubChem CID64662267
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Nameethyl 2-(2-thiophen-2-ylimidazol-1-yl)butanoate
SMILESCCOC(=O)C(CC)n1ccnc1-c1cccs1
InChIInChI=1S/C13H16N2O2S/c1-3-10(13(16)17-4-2)15-8-7-14-12(15)11-6-5-9-18-11/h5-10H,3-4H2,1-2H3
InChIKeyDAXVMVDQJSIOBP-UHFFFAOYSA-N
XLogP3.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-thiophen-2-ylimidazol-1-yl)butanoate?
The IUPAC name of ethyl 2-(2-thiophen-2-ylimidazol-1-yl)butanoate (CID 64662267) is ethyl 2-(2-thiophen-2-ylimidazol-1-yl)butanoate.
What is the SMILES notation for ethyl 2-(2-thiophen-2-ylimidazol-1-yl)butanoate?
The canonical SMILES for ethyl 2-(2-thiophen-2-ylimidazol-1-yl)butanoate is CCOC(=O)C(CC)n1ccnc1-c1cccs1.
What is the InChIKey of ethyl 2-(2-thiophen-2-ylimidazol-1-yl)butanoate?
The InChIKey is DAXVMVDQJSIOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-10(13(16)17-4-2)15-8-7-14-12(15)11-6-5-9-18-11/h5-10H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(2-thiophen-2-ylimidazol-1-yl)butanoate?
ethyl 2-(2-thiophen-2-ylimidazol-1-yl)butanoate has a molecular weight of 264.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-thiophen-2-ylimidazol-1-yl)butanoate is sourced from PubChem (CID 64662267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).