1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-hydroxy-3-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea

C21H12ClF4N3O5S2 — CID 90974491

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-hydroxy-3-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-hydroxy-3-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea (PubChem CID 90974491) has the molecular formula C21H12ClF4N3O5S2 and a molecular weight of 561.92 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-hydroxy-3-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-hydroxy-3-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea
• PubChem CID: 90974491
• Molecular Formula: C21H12ClF4N3O5S2
• Molecular Weight: 561.92 g/mol
• Exact Mass: 560.98
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-hydroxy-3-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(-n2c(O)c3cc(C(F)(F)F)ccc3cc2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C21H12ClF4N3O5S2/c22-16-5-6-18(35-16)36(33,34)28-20(32)27-12-3-4-15(14(23)9-12)29-17(30)7-10-1-2-11(21(24,25)26)8-13(10)19(29)31/h1-9,31H,(H2,27,28,32)
• InChIKey: ZYAPUSWJUXIHEQ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 117.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.92
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-hydroxy-3-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea (CID 90974491) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-hydroxy-3-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-hydroxy-3-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea is O=C(Nc1ccc(-n2c(O)c3cc(C(F)(F)F)ccc3cc2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.

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

The InChIKey is ZYAPUSWJUXIHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF4N3O5S2/c22-16-5-6-18(35-16)36(33,34)28-20(32)27-12-3-4-15(14(23)9-12)29-17(30)7-10-1-2-11(21(24,25)26)8-13(10)19(29)31/h1-9,31H,(H2,27,28,32).

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-hydroxy-3-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea has a molecular weight of 561.92 g/mol, XLogP of 5.08, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-hydroxy-3-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 90974491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).