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

C10H11N3O3S — CID 54414008

IUPACethyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(=O)nc2sc(CC)nn12
InChIInChI=1S/C10H11N3O3S/c1-3-8-12-13-6(9(15)16-4-2)5-7(14)11-10(13)17-8/h5H,3-4H2,1-2H3
InChIKeyVWCFNSXPPCEHCX-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.89
Rot. Bonds3

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

ethyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (PubChem CID 54414008) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is ethyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
PubChem CID54414008
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Nameethyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(=O)nc2sc(CC)nn12
InChIInChI=1S/C10H11N3O3S/c1-3-8-12-13-6(9(15)16-4-2)5-7(14)11-10(13)17-8/h5H,3-4H2,1-2H3
InChIKeyVWCFNSXPPCEHCX-UHFFFAOYSA-N
XLogP0.89
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (CID 54414008) is ethyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(=O)nc2sc(CC)nn12.
What is the InChIKey of ethyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The InChIKey is VWCFNSXPPCEHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-3-8-12-13-6(9(15)16-4-2)5-7(14)11-10(13)17-8/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
ethyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate has a molecular weight of 253.28 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 54414008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).