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

C11H13N3O3S — CID 54223557

IUPACmethyl 2-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCCCc1nn2c(C(=O)OC)cc(=O)nc2s1
InChIInChI=1S/C11H13N3O3S/c1-3-4-5-9-13-14-7(10(16)17-2)6-8(15)12-11(14)18-9/h6H,3-5H2,1-2H3
InChIKeyQEHGBMUJOAZLOP-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.28
Rot. Bonds4

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

methyl 2-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (PubChem CID 54223557) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is methyl 2-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
PubChem CID54223557
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Namemethyl 2-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCCCc1nn2c(C(=O)OC)cc(=O)nc2s1
InChIInChI=1S/C11H13N3O3S/c1-3-4-5-9-13-14-7(10(16)17-2)6-8(15)12-11(14)18-9/h6H,3-5H2,1-2H3
InChIKeyQEHGBMUJOAZLOP-UHFFFAOYSA-N
XLogP1.28
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (CID 54223557) is methyl 2-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is CCCCc1nn2c(C(=O)OC)cc(=O)nc2s1.
What is the InChIKey of methyl 2-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The InChIKey is QEHGBMUJOAZLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-3-4-5-9-13-14-7(10(16)17-2)6-8(15)12-11(14)18-9/h6H,3-5H2,1-2H3.
What are the key properties of methyl 2-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
methyl 2-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate has a molecular weight of 267.31 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 54223557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).