2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione

C28H28FN3O5S2 — CID 158401125

About 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione

2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione (PubChem CID 158401125) has the molecular formula C28H28FN3O5S2 and a molecular weight of 569.68 g/mol. Its IUPAC name is 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione
• PubChem CID: 158401125
• Molecular Formula: C28H28FN3O5S2
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.15
• IUPAC Name: 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione
• SMILES: O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)c(F)c1)CS(=O)(=O)c1cccs1
• InChI: InChI=1S/C28H28FN3O5S2/c29-24-15-19(14-22(33)18-39(36,37)27-4-3-13-38-27)5-8-25(24)32-26(34)17-20-16-21(6-7-23(20)28(32)35)30-9-12-31-10-1-2-11-31/h3-8,13,15-16,30H,1-2,9-12,14,17-18H2
• InChIKey: TXWUJNWJWDJWFE-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
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-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione?

The IUPAC name of 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione (CID 158401125) is 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione?

The canonical SMILES for 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione is O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)c(F)c1)CS(=O)(=O)c1cccs1.

What is the InChIKey of 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione?

The InChIKey is TXWUJNWJWDJWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5S2/c29-24-15-19(14-22(33)18-39(36,37)27-4-3-13-38-27)5-8-25(24)32-26(34)17-20-16-21(6-7-23(20)28(32)35)30-9-12-31-10-1-2-11-31/h3-8,13,15-16,30H,1-2,9-12,14,17-18H2.

What are the key properties of 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione?

2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione has a molecular weight of 569.68 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 158401125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).