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

C12H14N4O3S — CID 12899659

IUPACethyl 7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(=O)nc2sc(N3CCCC3)nn12
InChIInChI=1S/C12H14N4O3S/c1-2-19-10(18)8-7-9(17)13-11-16(8)14-12(20-11)15-5-3-4-6-15/h7H,2-6H2,1H3
InChIKeyQSFNXYUVKLRXMK-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.93
Rot. Bonds3

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

ethyl 7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (PubChem CID 12899659) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is ethyl 7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
PubChem CID12899659
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Nameethyl 7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(=O)nc2sc(N3CCCC3)nn12
InChIInChI=1S/C12H14N4O3S/c1-2-19-10(18)8-7-9(17)13-11-16(8)14-12(20-11)15-5-3-4-6-15/h7H,2-6H2,1H3
InChIKeyQSFNXYUVKLRXMK-UHFFFAOYSA-N
XLogP0.93
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (CID 12899659) is ethyl 7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(=O)nc2sc(N3CCCC3)nn12.
What is the InChIKey of ethyl 7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The InChIKey is QSFNXYUVKLRXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-2-19-10(18)8-7-9(17)13-11-16(8)14-12(20-11)15-5-3-4-6-15/h7H,2-6H2,1H3.
What are the key properties of ethyl 7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
ethyl 7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate has a molecular weight of 294.34 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 12899659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).