3-ethylsulfanylimidazo[1,2-a]pyrimidine-2-carboxylic acid

C9H9N3O2S — CID 167162415

IUPAC3-ethylsulfanylimidazo[1,2-a]pyrimidine-2-carboxylic acid
SMILESCCSc1c(C(=O)O)nc2ncccn12
InChIInChI=1S/C9H9N3O2S/c1-2-15-7-6(8(13)14)11-9-10-4-3-5-12(7)9/h3-5H,2H2,1H3,(H,13,14)
InChIKeyFHBIBNCITFZDMT-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.54
Rot. Bonds3

About 3-ethylsulfanylimidazo[1,2-a]pyrimidine-2-carboxylic acid

3-ethylsulfanylimidazo[1,2-a]pyrimidine-2-carboxylic acid (PubChem CID 167162415) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 3-ethylsulfanylimidazo[1,2-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name3-ethylsulfanylimidazo[1,2-a]pyrimidine-2-carboxylic acid
PubChem CID167162415
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name3-ethylsulfanylimidazo[1,2-a]pyrimidine-2-carboxylic acid
SMILESCCSc1c(C(=O)O)nc2ncccn12
InChIInChI=1S/C9H9N3O2S/c1-2-15-7-6(8(13)14)11-9-10-4-3-5-12(7)9/h3-5H,2H2,1H3,(H,13,14)
InChIKeyFHBIBNCITFZDMT-UHFFFAOYSA-N
XLogP1.54
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanylimidazo[1,2-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 3-ethylsulfanylimidazo[1,2-a]pyrimidine-2-carboxylic acid (CID 167162415) is 3-ethylsulfanylimidazo[1,2-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 3-ethylsulfanylimidazo[1,2-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 3-ethylsulfanylimidazo[1,2-a]pyrimidine-2-carboxylic acid is CCSc1c(C(=O)O)nc2ncccn12.
What is the InChIKey of 3-ethylsulfanylimidazo[1,2-a]pyrimidine-2-carboxylic acid?
The InChIKey is FHBIBNCITFZDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-2-15-7-6(8(13)14)11-9-10-4-3-5-12(7)9/h3-5H,2H2,1H3,(H,13,14).
What are the key properties of 3-ethylsulfanylimidazo[1,2-a]pyrimidine-2-carboxylic acid?
3-ethylsulfanylimidazo[1,2-a]pyrimidine-2-carboxylic acid has a molecular weight of 223.26 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylimidazo[1,2-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 167162415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).