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

C14H17N3O3S — CID 54410384

IUPACethyl 2-cyclohexyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(=O)nc2sc(C3CCCCC3)nn12
InChIInChI=1S/C14H17N3O3S/c1-2-20-13(19)10-8-11(18)15-14-17(10)16-12(21-14)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3
InChIKeyVTSAXAGIIUSFQJ-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.38
Rot. Bonds3

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

ethyl 2-cyclohexyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (PubChem CID 54410384) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is ethyl 2-cyclohexyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyclohexyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
PubChem CID54410384
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Nameethyl 2-cyclohexyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(=O)nc2sc(C3CCCCC3)nn12
InChIInChI=1S/C14H17N3O3S/c1-2-20-13(19)10-8-11(18)15-14-17(10)16-12(21-14)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3
InChIKeyVTSAXAGIIUSFQJ-UHFFFAOYSA-N
XLogP2.38
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-cyclohexyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl acetate
CID 16026818
(2-cyclohexyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylpropanoate
CID 16026824
{2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl cyclohexanecarboxylate
CID 16026921
{2-Cyclohexyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 3-methylbutanoate
CID 16026844
(2-cyclohexyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl pivalate
CID 16026846
{2-Cyclohexyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl pentanoate
CID 16026842
{2-Cyclohexyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 2-ethylbutanoate
CID 16026848
Methyl 2-ethyl-7-oxo-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 4229373
{2-Ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 2-ethylbutanoate
CID 20946364
Methyl 2-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 54223557
Ethyl 2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 54414008
Ethyl 7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 54571252

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohexyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-cyclohexyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (CID 54410384) is ethyl 2-cyclohexyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-cyclohexyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-cyclohexyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(=O)nc2sc(C3CCCCC3)nn12.
What is the InChIKey of ethyl 2-cyclohexyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The InChIKey is VTSAXAGIIUSFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-2-20-13(19)10-8-11(18)15-14-17(10)16-12(21-14)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3.
What are the key properties of ethyl 2-cyclohexyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
ethyl 2-cyclohexyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate has a molecular weight of 307.38 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohexyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 54410384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).