1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-hydroxy-7-methylsulfanyl-3-oxoisoquinolin-2-yl)phenyl]urea

C21H15ClFN3O5S3 — CID 91558100

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-hydroxy-7-methylsulfanyl-3-oxoisoquinolin-2-yl)phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-hydroxy-7-methylsulfanyl-3-oxoisoquinolin-2-yl)phenyl]urea (PubChem CID 91558100) has the molecular formula C21H15ClFN3O5S3 and a molecular weight of 540.02 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-hydroxy-7-methylsulfanyl-3-oxoisoquinolin-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-hydroxy-7-methylsulfanyl-3-oxoisoquinolin-2-yl)phenyl]urea
• PubChem CID: 91558100
• Molecular Formula: C21H15ClFN3O5S3
• Molecular Weight: 540.02 g/mol
• Exact Mass: 538.98
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-hydroxy-7-methylsulfanyl-3-oxoisoquinolin-2-yl)phenyl]urea
• SMILES: CSc1ccc2cc(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(O)c2c1
• InChI: InChI=1S/C21H15ClFN3O5S3/c1-32-13-4-2-11-8-18(27)26(20(28)14(11)10-13)16-5-3-12(9-15(16)23)24-21(29)25-34(30,31)19-7-6-17(22)33-19/h2-10,28H,1H3,(H2,24,25,29)
• InChIKey: ZCQAFTAAMLJXLK-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 117.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-hydroxy-7-methylsulfanyl-3-oxoisoquinolin-2-yl)phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-hydroxy-7-methylsulfanyl-3-oxoisoquinolin-2-yl)phenyl]urea (CID 91558100) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-hydroxy-7-methylsulfanyl-3-oxoisoquinolin-2-yl)phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-hydroxy-7-methylsulfanyl-3-oxoisoquinolin-2-yl)phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-hydroxy-7-methylsulfanyl-3-oxoisoquinolin-2-yl)phenyl]urea is CSc1ccc2cc(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(O)c2c1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-hydroxy-7-methylsulfanyl-3-oxoisoquinolin-2-yl)phenyl]urea?

The InChIKey is ZCQAFTAAMLJXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O5S3/c1-32-13-4-2-11-8-18(27)26(20(28)14(11)10-13)16-5-3-12(9-15(16)23)24-21(29)25-34(30,31)19-7-6-17(22)33-19/h2-10,28H,1H3,(H2,24,25,29).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-hydroxy-7-methylsulfanyl-3-oxoisoquinolin-2-yl)phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-hydroxy-7-methylsulfanyl-3-oxoisoquinolin-2-yl)phenyl]urea has a molecular weight of 540.02 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 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-(1-hydroxy-7-methylsulfanyl-3-oxoisoquinolin-2-yl)phenyl]urea is sourced from PubChem (CID 91558100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).