(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate

C18H14N4O5S — CID 9310619

About (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate (PubChem CID 9310619) has the molecular formula C18H14N4O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate.

Molecular Properties

• Compound Name: (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
• PubChem CID: 9310619
• Molecular Formula: C18H14N4O5S
• Molecular Weight: 398.40 g/mol
• Exact Mass: 398.07
• IUPAC Name: (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
• SMILES: Cc1cc(=O)n2nc(COC(=O)CN3C(=O)Cc4ccccc4C3=O)sc2n1
• InChI: InChI=1S/C18H14N4O5S/c1-10-6-15(24)22-18(19-10)28-13(20-22)9-27-16(25)8-21-14(23)7-11-4-2-3-5-12(11)17(21)26/h2-6H,7-9H2,1H3
• InChIKey: NHSQYYXLSYWDNQ-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 110.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.40
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?

The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate (CID 9310619) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate.

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

The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate is Cc1cc(=O)n2nc(COC(=O)CN3C(=O)Cc4ccccc4C3=O)sc2n1.

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

The InChIKey is NHSQYYXLSYWDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5S/c1-10-6-15(24)22-18(19-10)28-13(20-22)9-27-16(25)8-21-14(23)7-11-4-2-3-5-12(11)17(21)26/h2-6H,7-9H2,1H3.

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

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate has a molecular weight of 398.40 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 9 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-(1,3-dioxo-4H-isoquinolin-2-yl)acetate is sourced from PubChem (CID 9310619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).