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

C24H20ClFN4O4S2 — CID 11341810

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea (PubChem CID 11341810) has the molecular formula C24H20ClFN4O4S2 and a molecular weight of 547.03 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea
• PubChem CID: 11341810
• Molecular Formula: C24H20ClFN4O4S2
• Molecular Weight: 547.03 g/mol
• Exact Mass: 546.06
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea
• SMILES: CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)c(C4CC4)c3)c(=O)c2cc1F
• InChI: InChI=1S/C24H20ClFN4O4S2/c1-27-20-10-14-8-9-30(23(31)17(14)12-18(20)26)15-4-5-19(16(11-15)13-2-3-13)28-24(32)29-36(33,34)22-7-6-21(25)35-22/h4-13,27H,2-3H2,1H3,(H2,28,29,32)
• InChIKey: AISLAGZALQUZNW-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 109.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.03
LogP ≤ 5	5.27
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-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea (CID 11341810) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea is CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)c(C4CC4)c3)c(=O)c2cc1F.

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

The InChIKey is AISLAGZALQUZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O4S2/c1-27-20-10-14-8-9-30(23(31)17(14)12-18(20)26)15-4-5-19(16(11-15)13-2-3-13)28-24(32)29-36(33,34)22-7-6-21(25)35-22/h4-13,27H,2-3H2,1H3,(H2,28,29,32).

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea has a molecular weight of 547.03 g/mol, XLogP of 5.27, 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-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 11341810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).