(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

C19H17N3O4S — CID 8984561

About (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 8984561) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

• Compound Name: (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
• PubChem CID: 8984561
• Molecular Formula: C19H17N3O4S
• Molecular Weight: 383.43 g/mol
• Exact Mass: 383.09
• IUPAC Name: (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
• SMILES: Cc1cc(=O)n2nc(COC(=O)Cc3coc4c(C)c(C)ccc34)sc2n1
• InChI: InChI=1S/C19H17N3O4S/c1-10-4-5-14-13(8-26-18(14)12(10)3)7-17(24)25-9-15-21-22-16(23)6-11(2)20-19(22)27-15/h4-6,8H,7,9H2,1-3H3
• InChIKey: JBWDILDEIYSHOW-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 86.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.43
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?

The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (CID 8984561) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.

What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?

The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is Cc1cc(=O)n2nc(COC(=O)Cc3coc4c(C)c(C)ccc34)sc2n1.

What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?

The InChIKey is JBWDILDEIYSHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-10-4-5-14-13(8-26-18(14)12(10)3)7-17(24)25-9-15-21-22-16(23)6-11(2)20-19(22)27-15/h4-6,8H,7,9H2,1-3H3.

What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 383.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8984561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).