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

C23H20N4O5S — CID 46343302

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

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-methoxybenzoyl)amino]benzoate (PubChem CID 46343302) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-methoxybenzoyl)amino]benzoate.

Molecular Properties

• Compound Name: (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-methoxybenzoyl)amino]benzoate
• PubChem CID: 46343302
• Molecular Formula: C23H20N4O5S
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.12
• IUPAC Name: (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-methoxybenzoyl)amino]benzoate
• SMILES: CCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccc(OC)cc4)c3)nc2s1
• InChI: InChI=1S/C23H20N4O5S/c1-3-19-26-27-20(28)12-17(25-23(27)33-19)13-32-22(30)15-5-4-6-16(11-15)24-21(29)14-7-9-18(31-2)10-8-14/h4-12H,3,13H2,1-2H3,(H,24,29)
• InChIKey: RTUDEVTWFXUPMF-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-methoxybenzoyl)amino]benzoate (CID 46343302) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-methoxybenzoyl)amino]benzoate.

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

The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-methoxybenzoyl)amino]benzoate is CCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccc(OC)cc4)c3)nc2s1.

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

The InChIKey is RTUDEVTWFXUPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-3-19-26-27-20(28)12-17(25-23(27)33-19)13-32-22(30)15-5-4-6-16(11-15)24-21(29)14-7-9-18(31-2)10-8-14/h4-12H,3,13H2,1-2H3,(H,24,29).

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

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-methoxybenzoyl)amino]benzoate has a molecular weight of 464.50 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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 3-[(4-methoxybenzoyl)amino]benzoate is sourced from PubChem (CID 46343302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).