(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate

C14H19N3O3S — CID 20946364

IUPAC(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate
SMILESCCc1nn2c(=O)cc(COC(=O)C(CC)CC)nc2s1
InChIInChI=1S/C14H19N3O3S/c1-4-9(5-2)13(19)20-8-10-7-12(18)17-14(15-10)21-11(6-3)16-17/h7,9H,4-6,8H2,1-3H3
InChIKeyKAJJJDMNNRIKDW-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.19
Rot. Bonds6

About (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate (PubChem CID 20946364) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate.

Molecular Properties

Compound Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate
PubChem CID20946364
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate
SMILESCCc1nn2c(=O)cc(COC(=O)C(CC)CC)nc2s1
InChIInChI=1S/C14H19N3O3S/c1-4-9(5-2)13(19)20-8-10-7-12(18)17-14(15-10)21-11(6-3)16-17/h7,9H,4-6,8H2,1-3H3
InChIKeyKAJJJDMNNRIKDW-UHFFFAOYSA-N
XLogP2.19
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate?
The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate (CID 20946364) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate.
What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate?
The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate is CCc1nn2c(=O)cc(COC(=O)C(CC)CC)nc2s1.
What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate?
The InChIKey is KAJJJDMNNRIKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-4-9(5-2)13(19)20-8-10-7-12(18)17-14(15-10)21-11(6-3)16-17/h7,9H,4-6,8H2,1-3H3.
What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate?
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate has a molecular weight of 309.39 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate is sourced from PubChem (CID 20946364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).