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

C13H16N4O3S — CID 43441960

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

1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 43441960) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 43441960
• Molecular Formula: C13H16N4O3S
• Molecular Weight: 308.36 g/mol
• Exact Mass: 308.09
• IUPAC Name: 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid
• SMILES: CCc1nn2c(=O)cc(CN3CCCC3C(=O)O)nc2s1
• InChI: InChI=1S/C13H16N4O3S/c1-2-10-15-17-11(18)6-8(14-13(17)21-10)7-16-5-3-4-9(16)12(19)20/h6,9H,2-5,7H2,1H3,(H,19,20)
• InChIKey: MXAHDURGXIYFKO-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.36
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid (CID 43441960) is 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid is CCc1nn2c(=O)cc(CN3CCCC3C(=O)O)nc2s1.

What is the InChIKey of 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is MXAHDURGXIYFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-2-10-15-17-11(18)6-8(14-13(17)21-10)7-16-5-3-4-9(16)12(19)20/h6,9H,2-5,7H2,1H3,(H,19,20).

What are the key properties of 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid?

1-[(2-ethyl-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 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43441960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).