N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-7-yl]methyl]-2-(4-fluorophenyl)-2-oxoacetamide

C21H17FN4O5S — CID 139550164

About N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-7-yl]methyl]-2-(4-fluorophenyl)-2-oxoacetamide

N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-7-yl]methyl]-2-(4-fluorophenyl)-2-oxoacetamide (PubChem CID 139550164) has the molecular formula C21H17FN4O5S and a molecular weight of 456.46 g/mol. Its IUPAC name is N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-7-yl]methyl]-2-(4-fluorophenyl)-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-7-yl]methyl]-2-(4-fluorophenyl)-2-oxoacetamide
• PubChem CID: 139550164
• Molecular Formula: C21H17FN4O5S
• Molecular Weight: 456.46 g/mol
• Exact Mass: 456.09
• IUPAC Name: N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-7-yl]methyl]-2-(4-fluorophenyl)-2-oxoacetamide
• SMILES: Cc1nc2c(CNC(=O)C(=O)c3ccc(F)cc3)scc2c(=O)n1C1CCC(=O)NC1=O
• InChI: InChI=1S/C21H17FN4O5S/c1-10-24-17-13(21(31)26(10)14-6-7-16(27)25-19(14)29)9-32-15(17)8-23-20(30)18(28)11-2-4-12(22)5-3-11/h2-5,9,14H,6-8H2,1H3,(H,23,30)(H,25,27,29)
• InChIKey: OCJCULFBECSINV-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 127.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.46
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-7-yl]methyl]-2-(4-fluorophenyl)-2-oxoacetamide?

The IUPAC name of N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-7-yl]methyl]-2-(4-fluorophenyl)-2-oxoacetamide (CID 139550164) is N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-7-yl]methyl]-2-(4-fluorophenyl)-2-oxoacetamide.

What is the SMILES notation for N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-7-yl]methyl]-2-(4-fluorophenyl)-2-oxoacetamide?

The canonical SMILES for N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-7-yl]methyl]-2-(4-fluorophenyl)-2-oxoacetamide is Cc1nc2c(CNC(=O)C(=O)c3ccc(F)cc3)scc2c(=O)n1C1CCC(=O)NC1=O.

What is the InChIKey of N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-7-yl]methyl]-2-(4-fluorophenyl)-2-oxoacetamide?

The InChIKey is OCJCULFBECSINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O5S/c1-10-24-17-13(21(31)26(10)14-6-7-16(27)25-19(14)29)9-32-15(17)8-23-20(30)18(28)11-2-4-12(22)5-3-11/h2-5,9,14H,6-8H2,1H3,(H,23,30)(H,25,27,29).

What are the key properties of N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-7-yl]methyl]-2-(4-fluorophenyl)-2-oxoacetamide?

N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-7-yl]methyl]-2-(4-fluorophenyl)-2-oxoacetamide has a molecular weight of 456.46 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-7-yl]methyl]-2-(4-fluorophenyl)-2-oxoacetamide is sourced from PubChem (CID 139550164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).