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

C12H14N4O3S — CID 70572763

IUPACethyl 5-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1cc(=O)n2nc(N3CCCC3)sc2n1
InChIInChI=1S/C12H14N4O3S/c1-2-19-10(18)8-7-9(17)16-11(13-8)20-12(14-16)15-5-3-4-6-15/h7H,2-6H2,1H3
InChIKeyCSQVFMHHRDQQRZ-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.93
Rot. Bonds3

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

ethyl 5-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate (PubChem CID 70572763) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is ethyl 5-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate
PubChem CID70572763
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Nameethyl 5-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1cc(=O)n2nc(N3CCCC3)sc2n1
InChIInChI=1S/C12H14N4O3S/c1-2-19-10(18)8-7-9(17)16-11(13-8)20-12(14-16)15-5-3-4-6-15/h7H,2-6H2,1H3
InChIKeyCSQVFMHHRDQQRZ-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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Related Compounds

ethyl 2-morpholino-7H-1,3,4-thiadiazolo-[3,2-a]-pyrimidin-7-one-5-carboxylate
CID 12899658
ethyl 2-pyrrolidino-7H-1,3,4-thiadiazolo-[3,2-a]pyrimidin-7-one-5-carboxylate
CID 12899659
ethyl 2-piperidino-7H-1,3,4-thiadiazolo-[3,2-a]-pyrimidin-7-one-5-carboxylate
CID 12899660
Ethyl 2-(azepan-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 12899671
Butyl 2-(dimethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 21163765
Butyl 2-(2-butylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 21163767
ethyl 2-[di-(n-propyl)amino]-7H-1,3,4-thiadiazolo-[3,2-a]-pyrimidin-7-one-5-carboxylate
CID 21163772
ethyl 2-[di-(isopropyl)-amino]-7H-1,3,4-thiadiazolo-[3,2-a]-pyrimidin 7-one-5-carboxylate
CID 21163773
Ethyl 2-(diethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 21163775
Methyl 2-(3-methylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 21163776
Ethyl 2-(dibutylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 21163777
Methyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 21163778

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 5-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate (CID 70572763) is ethyl 5-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 5-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 5-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate is CCOC(=O)c1cc(=O)n2nc(N3CCCC3)sc2n1.
What is the InChIKey of ethyl 5-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate?
The InChIKey is CSQVFMHHRDQQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-2-19-10(18)8-7-9(17)16-11(13-8)20-12(14-16)15-5-3-4-6-15/h7H,2-6H2,1H3.
What are the key properties of ethyl 5-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate?
ethyl 5-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-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 5-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 70572763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).