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

C22H19N3O3S — CID 7631073

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

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-benzylbenzoate (PubChem CID 7631073) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-benzylbenzoate.

Molecular Properties

• Compound Name: (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-benzylbenzoate
• PubChem CID: 7631073
• Molecular Formula: C22H19N3O3S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.11
• IUPAC Name: (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-benzylbenzoate
• SMILES: CCc1nn2c(=O)cc(COC(=O)c3ccccc3Cc3ccccc3)nc2s1
• InChI: InChI=1S/C22H19N3O3S/c1-2-19-24-25-20(26)13-17(23-22(25)29-19)14-28-21(27)18-11-7-6-10-16(18)12-15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3
• InChIKey: VREVWJBPGANGNG-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 73.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-benzylbenzoate (CID 7631073) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-benzylbenzoate.

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

The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-benzylbenzoate is CCc1nn2c(=O)cc(COC(=O)c3ccccc3Cc3ccccc3)nc2s1.

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

The InChIKey is VREVWJBPGANGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-2-19-24-25-20(26)13-17(23-22(25)29-19)14-28-21(27)18-11-7-6-10-16(18)12-15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3.

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

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-benzylbenzoate has a molecular weight of 405.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-benzylbenzoate is sourced from PubChem (CID 7631073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).