methyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

C9H9N3O3S — CID 4229373

IUPACmethyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCc1nn2c(C(=O)OC)cc(=O)nc2s1
InChIInChI=1S/C9H9N3O3S/c1-3-7-11-12-5(8(14)15-2)4-6(13)10-9(12)16-7/h4H,3H2,1-2H3
InChIKeyXKQCCOJBBJFHBK-UHFFFAOYSA-N
MW239.26 g/mol
LogP0.50
Rot. Bonds2

About methyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

methyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (PubChem CID 4229373) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is methyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
PubChem CID4229373
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Namemethyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCc1nn2c(C(=O)OC)cc(=O)nc2s1
InChIInChI=1S/C9H9N3O3S/c1-3-7-11-12-5(8(14)15-2)4-6(13)10-9(12)16-7/h4H,3H2,1-2H3
InChIKeyXKQCCOJBBJFHBK-UHFFFAOYSA-N
XLogP0.50
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 ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (CID 4229373) is methyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is CCc1nn2c(C(=O)OC)cc(=O)nc2s1.
What is the InChIKey of methyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The InChIKey is XKQCCOJBBJFHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-3-7-11-12-5(8(14)15-2)4-6(13)10-9(12)16-7/h4H,3H2,1-2H3.
What are the key properties of methyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
methyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate has a molecular weight of 239.26 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 4229373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).