1-[4-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea

C21H16BrFN4O5S2 — CID 20799297

About 1-[4-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea

1-[4-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea (PubChem CID 20799297) has the molecular formula C21H16BrFN4O5S2 and a molecular weight of 567.42 g/mol. Its IUPAC name is 1-[4-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea.

Molecular Properties

• Compound Name: 1-[4-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea
• PubChem CID: 20799297
• Molecular Formula: C21H16BrFN4O5S2
• Molecular Weight: 567.42 g/mol
• Exact Mass: 565.97
• IUPAC Name: 1-[4-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea
• SMILES: CNc1cc2c(cc1Br)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C(=O)C2
• InChI: InChI=1S/C21H16BrFN4O5S2/c1-24-16-7-11-8-18(28)27(20(29)13(11)10-14(16)22)17-5-4-12(9-15(17)23)25-21(30)26-34(31,32)19-3-2-6-33-19/h2-7,9-10,24H,8H2,1H3,(H2,25,26,30)
• InChIKey: JPVQUTNTFAWOPG-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.42
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea?

The IUPAC name of 1-[4-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea (CID 20799297) is 1-[4-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea.

What is the SMILES notation for 1-[4-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea?

The canonical SMILES for 1-[4-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea is CNc1cc2c(cc1Br)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C(=O)C2.

What is the InChIKey of 1-[4-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea?

The InChIKey is JPVQUTNTFAWOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN4O5S2/c1-24-16-7-11-8-18(28)27(20(29)13(11)10-14(16)22)17-5-4-12(9-15(17)23)25-21(30)26-34(31,32)19-3-2-6-33-19/h2-7,9-10,24H,8H2,1H3,(H2,25,26,30).

What are the key properties of 1-[4-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea?

1-[4-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 567.42 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 20799297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).