2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-yl-4H-isoquinoline-1,3-dione

C25H22FN3O5S2 — CID 161215823

About 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-yl-4H-isoquinoline-1,3-dione

2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-yl-4H-isoquinoline-1,3-dione (PubChem CID 161215823) has the molecular formula C25H22FN3O5S2 and a molecular weight of 527.60 g/mol. Its IUPAC name is 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-yl-4H-isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-yl-4H-isoquinoline-1,3-dione
• PubChem CID: 161215823
• Molecular Formula: C25H22FN3O5S2
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.10
• IUPAC Name: 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-yl-4H-isoquinoline-1,3-dione
• SMILES: O=C(Cc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1
• InChI: InChI=1S/C25H22FN3O5S2/c26-21-6-8-24(35-21)36(33,34)15-19(30)11-16-3-7-22(27-14-16)29-23(31)13-17-12-18(28-9-1-2-10-28)4-5-20(17)25(29)32/h3-8,12,14H,1-2,9-11,13,15H2
• InChIKey: HKWCZKMJOYKTOU-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 104.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-yl-4H-isoquinoline-1,3-dione?

The IUPAC name of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-yl-4H-isoquinoline-1,3-dione (CID 161215823) is 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-yl-4H-isoquinoline-1,3-dione.

What is the SMILES notation for 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-yl-4H-isoquinoline-1,3-dione?

The canonical SMILES for 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-yl-4H-isoquinoline-1,3-dione is O=C(Cc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1.

What is the InChIKey of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-yl-4H-isoquinoline-1,3-dione?

The InChIKey is HKWCZKMJOYKTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5S2/c26-21-6-8-24(35-21)36(33,34)15-19(30)11-16-3-7-22(27-14-16)29-23(31)13-17-12-18(28-9-1-2-10-28)4-5-20(17)25(29)32/h3-8,12,14H,1-2,9-11,13,15H2.

What are the key properties of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-yl-4H-isoquinoline-1,3-dione?

2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-yl-4H-isoquinoline-1,3-dione has a molecular weight of 527.60 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-yl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 161215823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).