1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

C21H22FN3O5S — CID 55950598

About 1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 55950598) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is 1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
• PubChem CID: 55950598
• Molecular Formula: C21H22FN3O5S
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.13
• IUPAC Name: 1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
• SMILES: COCc1c(C(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)sc2cccc(F)c12
• InChI: InChI=1S/C21H22FN3O5S/c1-30-12-13-19-14(22)3-2-4-15(19)31-20(13)21(29)24-9-7-23(8-10-24)18(28)11-25-16(26)5-6-17(25)27/h2-4H,5-12H2,1H3
• InChIKey: OVCKRDOWXOPQBY-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 87.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (CID 55950598) is 1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is COCc1c(C(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)sc2cccc(F)c12.

What is the InChIKey of 1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

The InChIKey is OVCKRDOWXOPQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c1-30-12-13-19-14(22)3-2-4-15(19)31-20(13)21(29)24-9-7-23(8-10-24)18(28)11-25-16(26)5-6-17(25)27/h2-4H,5-12H2,1H3.

What are the key properties of 1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 447.49 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 55950598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).