1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-5-methyl-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea

C22H18ClFN4O4S2 — CID 11489278

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-5-methyl-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-5-methyl-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea (PubChem CID 11489278) has the molecular formula C22H18ClFN4O4S2 and a molecular weight of 521.00 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-5-methyl-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-5-methyl-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea
• PubChem CID: 11489278
• Molecular Formula: C22H18ClFN4O4S2
• Molecular Weight: 521.00 g/mol
• Exact Mass: 520.04
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-5-methyl-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea
• SMILES: CNc1c(F)cc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1C
• InChI: InChI=1S/C22H18ClFN4O4S2/c1-12-15-9-10-28(21(29)16(15)11-17(24)20(12)25-2)14-5-3-13(4-6-14)26-22(30)27-34(31,32)19-8-7-18(23)33-19/h3-11,25H,1-2H3,(H2,26,27,30)
• InChIKey: GJTHFAYCZDXVFE-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 109.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.00
LogP ≤ 5	4.71
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-[4-[7-fluoro-5-methyl-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-5-methyl-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea (CID 11489278) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-5-methyl-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-5-methyl-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-5-methyl-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea is CNc1c(F)cc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1C.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-5-methyl-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea?

The InChIKey is GJTHFAYCZDXVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O4S2/c1-12-15-9-10-28(21(29)16(15)11-17(24)20(12)25-2)14-5-3-13(4-6-14)26-22(30)27-34(31,32)19-8-7-18(23)33-19/h3-11,25H,1-2H3,(H2,26,27,30).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-5-methyl-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-5-methyl-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea has a molecular weight of 521.00 g/mol, XLogP of 4.71, 5 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-[4-[7-fluoro-5-methyl-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 11489278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).