ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate

C9H9N3O3S — CID 4737233

IUPACethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2sc(C)nn2c1=O
InChIInChI=1S/C9H9N3O3S/c1-3-15-8(14)6-4-10-9-12(7(6)13)11-5(2)16-9/h4H,3H2,1-2H3
InChIKeyCXRYYPULMFLNDG-UHFFFAOYSA-N
MW239.26 g/mol
LogP0.64
Rot. Bonds2

About ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4737233) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID4737233
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Nameethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2sc(C)nn2c1=O
InChIInChI=1S/C9H9N3O3S/c1-3-15-8(14)6-4-10-9-12(7(6)13)11-5(2)16-9/h4H,3H2,1-2H3
InChIKeyCXRYYPULMFLNDG-UHFFFAOYSA-N
XLogP0.64
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 7454231
ethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22397189
ethyl 3-(2-ethoxy-2-oxoethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 16784918
ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
CID 15415707
2,5-dimethylimidazo[2,1-b][1,3,4]thiadiazole
CID 88992563
ethyl 1-ethyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 172821533
ethyl 4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboxylate
CID 12778914
ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate
CID 18172499
ethyl 7-amino-2-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 28740744
ethyl 4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
CID 591709
ethyl 1-(2-amino-2-oxoethyl)-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748533
ethyl 2-methyl-1,3-thiazole-5-carboxylate
CID 12808791

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4737233) is ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2sc(C)nn2c1=O.
What is the InChIKey of ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is CXRYYPULMFLNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-3-15-8(14)6-4-10-9-12(7(6)13)11-5(2)16-9/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 239.26 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4737233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).