1-(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid

C12H14N4O3S — CID 53212745

IUPAC1-(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCc1cc(=O)n2nc(N3CCCC3C(=O)O)sc2n1
InChIInChI=1S/C12H14N4O3S/c1-2-7-6-9(17)16-11(13-7)20-12(14-16)15-5-3-4-8(15)10(18)19/h6,8H,2-5H2,1H3,(H,18,19)
InChIKeyBOROIHKWYQFYEG-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.77
Rot. Bonds3

About 1-(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid

1-(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 53212745) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID53212745
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name1-(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCc1cc(=O)n2nc(N3CCCC3C(=O)O)sc2n1
InChIInChI=1S/C12H14N4O3S/c1-2-7-6-9(17)16-11(13-7)20-12(14-16)15-5-3-4-8(15)10(18)19/h6,8H,2-5H2,1H3,(H,18,19)
InChIKeyBOROIHKWYQFYEG-UHFFFAOYSA-N
XLogP0.77
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid (CID 53212745) is 1-(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid is CCc1cc(=O)n2nc(N3CCCC3C(=O)O)sc2n1.
What is the InChIKey of 1-(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is BOROIHKWYQFYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-2-7-6-9(17)16-11(13-7)20-12(14-16)15-5-3-4-8(15)10(18)19/h6,8H,2-5H2,1H3,(H,18,19).
What are the key properties of 1-(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
1-(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53212745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).