2-ethylsulfonyl-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C8H9N3O3S2 — CID 643566

IUPAC2-ethylsulfonyl-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCCS(=O)(=O)c1nn2c(C)cc(=O)nc2s1
InChIInChI=1S/C8H9N3O3S2/c1-3-16(13,14)8-10-11-5(2)4-6(12)9-7(11)15-8/h4H,3H2,1-2H3
InChIKeyODOVFYCMMYFQCZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.25
Rot. Bonds2

About 2-ethylsulfonyl-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

2-ethylsulfonyl-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 643566) has the molecular formula C8H9N3O3S2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-ethylsulfonyl-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-ethylsulfonyl-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID643566
Molecular FormulaC8H9N3O3S2
Molecular Weight259.31 g/mol
Exact Mass259.01
IUPAC Name2-ethylsulfonyl-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCCS(=O)(=O)c1nn2c(C)cc(=O)nc2s1
InChIInChI=1S/C8H9N3O3S2/c1-3-16(13,14)8-10-11-5(2)4-6(12)9-7(11)15-8/h4H,3H2,1-2H3
InChIKeyODOVFYCMMYFQCZ-UHFFFAOYSA-N
XLogP0.25
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-ethylsulfonyl-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 643566) is 2-ethylsulfonyl-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-ethylsulfonyl-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-ethylsulfonyl-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is CCS(=O)(=O)c1nn2c(C)cc(=O)nc2s1.
What is the InChIKey of 2-ethylsulfonyl-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is ODOVFYCMMYFQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S2/c1-3-16(13,14)8-10-11-5(2)4-6(12)9-7(11)15-8/h4H,3H2,1-2H3.
What are the key properties of 2-ethylsulfonyl-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
2-ethylsulfonyl-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 259.31 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 643566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).