1-[3-fluoro-4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea

C24H20FN5O5S2 — CID 91030722

About 1-[3-fluoro-4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea

1-[3-fluoro-4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea (PubChem CID 91030722) has the molecular formula C24H20FN5O5S2 and a molecular weight of 541.59 g/mol. Its IUPAC name is 1-[3-fluoro-4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
• PubChem CID: 91030722
• Molecular Formula: C24H20FN5O5S2
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.09
• IUPAC Name: 1-[3-fluoro-4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
• SMILES: CN1CCN=C1c1ccc2c(O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)cc2c1
• InChI: InChI=1S/C24H20FN5O5S2/c1-29-9-8-26-22(29)14-4-6-17-15(11-14)12-20(31)30(23(17)32)19-7-5-16(13-18(19)25)27-24(33)28-37(34,35)21-3-2-10-36-21/h2-7,10-13,32H,8-9H2,1H3,(H2,27,28,33)
• InChIKey: RCYOAFWHMWADAY-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 133.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?

The IUPAC name of 1-[3-fluoro-4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea (CID 91030722) is 1-[3-fluoro-4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea.

What is the SMILES notation for 1-[3-fluoro-4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?

The canonical SMILES for 1-[3-fluoro-4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea is CN1CCN=C1c1ccc2c(O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)cc2c1.

What is the InChIKey of 1-[3-fluoro-4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?

The InChIKey is RCYOAFWHMWADAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O5S2/c1-29-9-8-26-22(29)14-4-6-17-15(11-14)12-20(31)30(23(17)32)19-7-5-16(13-18(19)25)27-24(33)28-37(34,35)21-3-2-10-36-21/h2-7,10-13,32H,8-9H2,1H3,(H2,27,28,33).

What are the key properties of 1-[3-fluoro-4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?

1-[3-fluoro-4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 541.59 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 91030722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).