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

C24H22ClFN4O5S2 — CID 58998494

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea (PubChem CID 58998494) has the molecular formula C24H22ClFN4O5S2 and a molecular weight of 565.05 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea
• PubChem CID: 58998494
• Molecular Formula: C24H22ClFN4O5S2
• Molecular Weight: 565.05 g/mol
• Exact Mass: 564.07
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea
• SMILES: CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)c(OC(C)C)c3)c(=O)c2cc1F
• InChI: InChI=1S/C24H22ClFN4O5S2/c1-13(2)35-20-11-15(30-9-8-14-10-19(27-3)17(26)12-16(14)23(30)31)4-5-18(20)28-24(32)29-37(33,34)22-7-6-21(25)36-22/h4-13,27H,1-3H3,(H2,28,29,32)
• InChIKey: HSXHRAGJDUNTLX-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 118.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.05
LogP ≤ 5	5.18
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-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea (CID 58998494) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea.

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

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea is CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)c(OC(C)C)c3)c(=O)c2cc1F.

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

The InChIKey is HSXHRAGJDUNTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O5S2/c1-13(2)35-20-11-15(30-9-8-14-10-19(27-3)17(26)12-16(14)23(30)31)4-5-18(20)28-24(32)29-37(33,34)22-7-6-21(25)36-22/h4-13,27H,1-3H3,(H2,28,29,32).

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea has a molecular weight of 565.05 g/mol, XLogP of 5.18, 7 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-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea is sourced from PubChem (CID 58998494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).