1-[4-[6-[2-(dimethylamino)ethylamino]-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea

C24H24FN5O5S2 — CID 90887185

About 1-[4-[6-[2-(dimethylamino)ethylamino]-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea

1-[4-[6-[2-(dimethylamino)ethylamino]-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea (PubChem CID 90887185) has the molecular formula C24H24FN5O5S2 and a molecular weight of 545.62 g/mol. Its IUPAC name is 1-[4-[6-[2-(dimethylamino)ethylamino]-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea.

Molecular Properties

• Compound Name: 1-[4-[6-[2-(dimethylamino)ethylamino]-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea
• PubChem CID: 90887185
• Molecular Formula: C24H24FN5O5S2
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.12
• IUPAC Name: 1-[4-[6-[2-(dimethylamino)ethylamino]-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea
• SMILES: CN(C)CCNc1ccc2c(O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)cc2c1
• InChI: InChI=1S/C24H24FN5O5S2/c1-29(2)10-9-26-16-5-7-18-15(12-16)13-21(31)30(23(18)32)20-8-6-17(14-19(20)25)27-24(33)28-37(34,35)22-4-3-11-36-22/h3-8,11-14,26,32H,9-10H2,1-2H3,(H2,27,28,33)
• InChIKey: UMXKTVCMKIAMQV-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 132.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[2-(dimethylamino)ethylamino]-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea?

The IUPAC name of 1-[4-[6-[2-(dimethylamino)ethylamino]-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea (CID 90887185) is 1-[4-[6-[2-(dimethylamino)ethylamino]-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea.

What is the SMILES notation for 1-[4-[6-[2-(dimethylamino)ethylamino]-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea?

The canonical SMILES for 1-[4-[6-[2-(dimethylamino)ethylamino]-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea is CN(C)CCNc1ccc2c(O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)cc2c1.

What is the InChIKey of 1-[4-[6-[2-(dimethylamino)ethylamino]-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea?

The InChIKey is UMXKTVCMKIAMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O5S2/c1-29(2)10-9-26-16-5-7-18-15(12-16)13-21(31)30(23(18)32)20-8-6-17(14-19(20)25)27-24(33)28-37(34,35)22-4-3-11-36-22/h3-8,11-14,26,32H,9-10H2,1-2H3,(H2,27,28,33).

What are the key properties of 1-[4-[6-[2-(dimethylamino)ethylamino]-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea?

1-[4-[6-[2-(dimethylamino)ethylamino]-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 545.62 g/mol, XLogP of 3.38, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[2-(dimethylamino)ethylamino]-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 90887185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).