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

C9H9N3O3S2 — CID 16765274

IUPACethyl 2-methylsulfanyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(=O)nc2sc(SC)nn12
InChIInChI=1S/C9H9N3O3S2/c1-3-15-7(14)5-4-6(13)10-8-12(5)11-9(16-2)17-8/h4H,3H2,1-2H3
InChIKeyHXKDGSVFPCYNPX-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.05
Rot. Bonds3

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

ethyl 2-methylsulfanyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (PubChem CID 16765274) has the molecular formula C9H9N3O3S2 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
PubChem CID16765274
Molecular FormulaC9H9N3O3S2
Molecular Weight271.32 g/mol
Exact Mass271.01
IUPAC Nameethyl 2-methylsulfanyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(=O)nc2sc(SC)nn12
InChIInChI=1S/C9H9N3O3S2/c1-3-15-7(14)5-4-6(13)10-8-12(5)11-9(16-2)17-8/h4H,3H2,1-2H3
InChIKeyHXKDGSVFPCYNPX-UHFFFAOYSA-N
XLogP1.05
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (CID 16765274) is ethyl 2-methylsulfanyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(=O)nc2sc(SC)nn12.
What is the InChIKey of ethyl 2-methylsulfanyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The InChIKey is HXKDGSVFPCYNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S2/c1-3-15-7(14)5-4-6(13)10-8-12(5)11-9(16-2)17-8/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-methylsulfanyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 16765274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).