1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea

C22H20FN5O5S2 — CID 67966543

About 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea

1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea (PubChem CID 67966543) has the molecular formula C22H20FN5O5S2 and a molecular weight of 517.56 g/mol. Its IUPAC name is 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea.

Molecular Properties

• Compound Name: 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea
• PubChem CID: 67966543
• Molecular Formula: C22H20FN5O5S2
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.09
• IUPAC Name: 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea
• SMILES: NCCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C2=O
• InChI: InChI=1S/C22H20FN5O5S2/c23-17-12-15(26-22(31)27-35(32,33)20-2-1-9-34-20)4-6-18(17)28-19(29)11-13-10-14(25-8-7-24)3-5-16(13)21(28)30/h1-6,9-10,12,25H,7-8,11,24H2,(H2,26,27,31)
• InChIKey: JYPCASFBUZEDDJ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
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 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea?

The IUPAC name of 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea (CID 67966543) is 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea.

What is the SMILES notation for 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea?

The canonical SMILES for 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea is NCCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C2=O.

What is the InChIKey of 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea?

The InChIKey is JYPCASFBUZEDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O5S2/c23-17-12-15(26-22(31)27-35(32,33)20-2-1-9-34-20)4-6-18(17)28-19(29)11-13-10-14(25-8-7-24)3-5-16(13)21(28)30/h1-6,9-10,12,25H,7-8,11,24H2,(H2,26,27,31).

What are the key properties of 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea?

1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 517.56 g/mol, XLogP of 2.50, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 67966543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).