1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea

C23H18ClFN4O5S2 — CID 90932142

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea (PubChem CID 90932142) has the molecular formula C23H18ClFN4O5S2 and a molecular weight of 549.01 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea
• PubChem CID: 90932142
• Molecular Formula: C23H18ClFN4O5S2
• Molecular Weight: 549.01 g/mol
• Exact Mass: 548.04
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea
• SMILES: O=C(Nc1ccc(-n2c(O)c3ccc(NC4CC4)cc3cc2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C23H18ClFN4O5S2/c24-19-7-8-21(35-19)36(33,34)28-23(32)27-15-4-6-18(17(25)11-15)29-20(30)10-12-9-14(26-13-1-2-13)3-5-16(12)22(29)31/h3-11,13,26,31H,1-2H2,(H2,27,28,32)
• InChIKey: XGKIKTYQCCAVOD-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 129.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.01
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea (CID 90932142) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea is O=C(Nc1ccc(-n2c(O)c3ccc(NC4CC4)cc3cc2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea?

The InChIKey is XGKIKTYQCCAVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O5S2/c24-19-7-8-21(35-19)36(33,34)28-23(32)27-15-4-6-18(17(25)11-15)29-20(30)10-12-9-14(26-13-1-2-13)3-5-16(12)22(29)31/h3-11,13,26,31H,1-2H2,(H2,27,28,32).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea has a molecular weight of 549.01 g/mol, XLogP of 4.64, 6 rotatable bonds, 4 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-[6-(cyclopropylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea is sourced from PubChem (CID 90932142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).