1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea

C27H20ClFN4O4S2 — CID 20799615

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea (PubChem CID 20799615) has the molecular formula C27H20ClFN4O4S2 and a molecular weight of 583.07 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea
• PubChem CID: 20799615
• Molecular Formula: C27H20ClFN4O4S2
• Molecular Weight: 583.07 g/mol
• Exact Mass: 582.06
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea
• SMILES: CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)cc(-c3ccccc3)c2c1
• InChI: InChI=1S/C27H20ClFN4O4S2/c1-30-17-7-9-19-20(13-17)21(16-5-3-2-4-6-16)15-33(26(19)34)23-10-8-18(14-22(23)29)31-27(35)32-39(36,37)25-12-11-24(28)38-25/h2-15,30H,1H3,(H2,31,32,35)
• InChIKey: TULVYXSSVJPMIW-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 109.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.07
LogP ≤ 5	6.06
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-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea (CID 20799615) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)cc(-c3ccccc3)c2c1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea?

The InChIKey is TULVYXSSVJPMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O4S2/c1-30-17-7-9-19-20(13-17)21(16-5-3-2-4-6-16)15-33(26(19)34)23-10-8-18(14-22(23)29)31-27(35)32-39(36,37)25-12-11-24(28)38-25/h2-15,30H,1H3,(H2,31,32,35).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea has a molecular weight of 583.07 g/mol, XLogP of 6.06, 6 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-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 20799615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).