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

C12H14N4O4S — CID 12899658

IUPACethyl 2-morpholin-4-yl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(=O)nc2sc(N3CCOCC3)nn12
InChIInChI=1S/C12H14N4O4S/c1-2-20-10(18)8-7-9(17)13-11-16(8)14-12(21-11)15-3-5-19-6-4-15/h7H,2-6H2,1H3
InChIKeyGGWQLVJLICTWRF-UHFFFAOYSA-N
MW310.34 g/mol
LogP0.16
Rot. Bonds3

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

ethyl 2-morpholin-4-yl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (PubChem CID 12899658) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is ethyl 2-morpholin-4-yl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-morpholin-4-yl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
PubChem CID12899658
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Nameethyl 2-morpholin-4-yl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(=O)nc2sc(N3CCOCC3)nn12
InChIInChI=1S/C12H14N4O4S/c1-2-20-10(18)8-7-9(17)13-11-16(8)14-12(21-11)15-3-5-19-6-4-15/h7H,2-6H2,1H3
InChIKeyGGWQLVJLICTWRF-UHFFFAOYSA-N
XLogP0.16
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-morpholin-4-yl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-morpholin-4-yl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (CID 12899658) is ethyl 2-morpholin-4-yl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-morpholin-4-yl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-morpholin-4-yl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(=O)nc2sc(N3CCOCC3)nn12.
What is the InChIKey of ethyl 2-morpholin-4-yl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The InChIKey is GGWQLVJLICTWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-2-20-10(18)8-7-9(17)13-11-16(8)14-12(21-11)15-3-5-19-6-4-15/h7H,2-6H2,1H3.
What are the key properties of ethyl 2-morpholin-4-yl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
ethyl 2-morpholin-4-yl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate has a molecular weight of 310.34 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-morpholin-4-yl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 12899658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).