1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-hydroxy-8-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea

C22H16ClFN4O5S2 — CID 91404520

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-hydroxy-8-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-hydroxy-8-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea (PubChem CID 91404520) has the molecular formula C22H16ClFN4O5S2 and a molecular weight of 534.98 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-hydroxy-8-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-hydroxy-8-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea
• PubChem CID: 91404520
• Molecular Formula: C22H16ClFN4O5S2
• Molecular Weight: 534.98 g/mol
• Exact Mass: 534.02
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-hydroxy-8-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea
• SMILES: O=C(Nc1ccc(-n2c(O)c3ccc4c(c3cc2=O)CCN4)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C22H16ClFN4O5S2/c23-18-5-6-20(34-18)35(32,33)27-22(31)26-11-1-4-17(15(24)9-11)28-19(29)10-14-12-7-8-25-16(12)3-2-13(14)21(28)30/h1-6,9-10,25,30H,7-8H2,(H2,26,27,31)
• InChIKey: LWHUBWFEUVDBCL-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 129.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.98
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-hydroxy-8-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-hydroxy-8-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea (CID 91404520) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-hydroxy-8-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-hydroxy-8-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-hydroxy-8-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea is O=C(Nc1ccc(-n2c(O)c3ccc4c(c3cc2=O)CCN4)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-hydroxy-8-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea?

The InChIKey is LWHUBWFEUVDBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O5S2/c23-18-5-6-20(34-18)35(32,33)27-22(31)26-11-1-4-17(15(24)9-11)28-19(29)10-14-12-7-8-25-16(12)3-2-13(14)21(28)30/h1-6,9-10,25,30H,7-8H2,(H2,26,27,31).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-hydroxy-8-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-hydroxy-8-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea has a molecular weight of 534.98 g/mol, XLogP of 4.03, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-hydroxy-8-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea is sourced from PubChem (CID 91404520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).