1-[3-fluoro-4-(5-hydroxy-7-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea

C22H17FN4O5S2 — CID 91483834

About 1-[3-fluoro-4-(5-hydroxy-7-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea

1-[3-fluoro-4-(5-hydroxy-7-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea (PubChem CID 91483834) has the molecular formula C22H17FN4O5S2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[3-fluoro-4-(5-hydroxy-7-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-(5-hydroxy-7-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea
• PubChem CID: 91483834
• Molecular Formula: C22H17FN4O5S2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.06
• IUPAC Name: 1-[3-fluoro-4-(5-hydroxy-7-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea
• SMILES: O=C(Nc1ccc(-n2c(O)c3cc4c(cc3cc2=O)NCC4)c(F)c1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C22H17FN4O5S2/c23-16-11-14(25-22(30)26-34(31,32)20-2-1-7-33-20)3-4-18(16)27-19(28)10-13-9-17-12(5-6-24-17)8-15(13)21(27)29/h1-4,7-11,24,29H,5-6H2,(H2,25,26,30)
• InChIKey: WKQGKLUACJXETH-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 129.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(5-hydroxy-7-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea?

The IUPAC name of 1-[3-fluoro-4-(5-hydroxy-7-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea (CID 91483834) is 1-[3-fluoro-4-(5-hydroxy-7-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea.

What is the SMILES notation for 1-[3-fluoro-4-(5-hydroxy-7-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea?

The canonical SMILES for 1-[3-fluoro-4-(5-hydroxy-7-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea is O=C(Nc1ccc(-n2c(O)c3cc4c(cc3cc2=O)NCC4)c(F)c1)NS(=O)(=O)c1cccs1.

What is the InChIKey of 1-[3-fluoro-4-(5-hydroxy-7-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea?

The InChIKey is WKQGKLUACJXETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O5S2/c23-16-11-14(25-22(30)26-34(31,32)20-2-1-7-33-20)3-4-18(16)27-19(28)10-13-9-17-12(5-6-24-17)8-15(13)21(27)29/h1-4,7-11,24,29H,5-6H2,(H2,25,26,30).

What are the key properties of 1-[3-fluoro-4-(5-hydroxy-7-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea?

1-[3-fluoro-4-(5-hydroxy-7-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 500.53 g/mol, XLogP of 3.38, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-(5-hydroxy-7-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 91483834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).