(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C17H12FN3O3S2 — CID 8958625

About (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8958625) has the molecular formula C17H12FN3O3S2 and a molecular weight of 389.43 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
• PubChem CID: 8958625
• Molecular Formula: C17H12FN3O3S2
• Molecular Weight: 389.43 g/mol
• Exact Mass: 389.03
• IUPAC Name: (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
• SMILES: Cc1cc(=O)n2nc(COC(=O)c3sc4cccc(F)c4c3C)sc2n1
• InChI: InChI=1S/C17H12FN3O3S2/c1-8-6-13(22)21-17(19-8)26-12(20-21)7-24-16(23)15-9(2)14-10(18)4-3-5-11(14)25-15/h3-6H,7H2,1-2H3
• InChIKey: DPJQMDKDQRNUJQ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 73.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.43
LogP ≤ 5	3.48
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 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?

The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 8958625) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

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

The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1cc(=O)n2nc(COC(=O)c3sc4cccc(F)c4c3C)sc2n1.

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

The InChIKey is DPJQMDKDQRNUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O3S2/c1-8-6-13(22)21-17(19-8)26-12(20-21)7-24-16(23)15-9(2)14-10(18)4-3-5-11(14)25-15/h3-6H,7H2,1-2H3.

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

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 3.48, 3 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 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8958625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).