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

C13H16N4O3S — CID 83065034

IUPAC2-ethyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1cc(=O)n2ncsc2n1
InChIInChI=1S/C13H16N4O3S/c1-2-13(11(19)20)4-3-5-16(13)7-9-6-10(18)17-12(15-9)21-8-14-17/h6,8H,2-5,7H2,1H3,(H,19,20)
InChIKeyUFLAJPCQMALBGD-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.98
Rot. Bonds4

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

2-ethyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 83065034) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-ethyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID83065034
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-ethyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1cc(=O)n2ncsc2n1
InChIInChI=1S/C13H16N4O3S/c1-2-13(11(19)20)4-3-5-16(13)7-9-6-10(18)17-12(15-9)21-8-14-17/h6,8H,2-5,7H2,1H3,(H,19,20)
InChIKeyUFLAJPCQMALBGD-UHFFFAOYSA-N
XLogP0.98
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid (CID 83065034) is 2-ethyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1Cc1cc(=O)n2ncsc2n1.
What is the InChIKey of 2-ethyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UFLAJPCQMALBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-2-13(11(19)20)4-3-5-16(13)7-9-6-10(18)17-12(15-9)21-8-14-17/h6,8H,2-5,7H2,1H3,(H,19,20).
What are the key properties of 2-ethyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83065034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).