1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea

C105H70BrCl5F9N17O27S11 — CID 159105974

About 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea

1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea (PubChem CID 159105974) has the molecular formula C105H70BrCl5F9N17O27S11 and a molecular weight of 2782.69 g/mol. Its IUPAC name is 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
• PubChem CID: 159105974
• Molecular Formula: C105H70BrCl5F9N17O27S11
• Molecular Weight: 2782.69 g/mol
• Exact Mass: 2776.90
• IUPAC Name: 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
• SMILES: NOOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1F)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(Br)cc3C2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(F)cc3C2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C24H20ClFN4O5S2.C21H12ClF4N3O5S2.C20H12BrClFN3O5S2.C20H12ClF2N3O5S2.C20H14ClFN4O7S3/c25-20-7-8-22(36-20)37(34,35)28-24(33)27-15-3-6-19(18(26)13-15)30-21(31)12-14-11-16(29-9-1-2-10-29)4-5-17(14)23(30)32;22-16-5-6-18(35-16)36(33,34)28-20(32)27-12-3-4-15(14(23)9-12)29-17(30)7-10-1-2-11(21(24,25)26)8-13(10)19(29)31;21-11-2-1-10-7-17(27)26(19(28)13(10)8-11)15-4-3-12(9-14(15)23)24-20(29)25-33(30,31)18-6-5-16(22)32-18;21-16-5-6-18(32-16)33(30,31)25-20(29)24-12-3-4-15(14(23)9-12)26-17(27)7-10-1-2-11(22)8-13(10)19(26)28;21-16-5-6-18(34-16)36(30,31)25-20(29)24-11-2-4-15(14(22)8-11)26-17(27)7-10-1-3-12(35-33-32-23)9-13(10)19(26)28/h3-8,11,13H,1-2,9-10,12H2,(H2,27,28,33);1-6,8-9H,7H2,(H2,27,28,32);2*1-6,8-9H,7H2,(H2,24,25,29);1-6,8-9H,7,23H2,(H2,24,25,29)
• InChIKey: KDWULWKVNJSPIT-UHFFFAOYSA-N
• XLogP: 21.25
• TPSA: 610.97 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 24
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2782.69
LogP ≤ 5	21.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

The IUPAC name of 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea (CID 159105974) is 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea.

What is the SMILES notation for 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

The canonical SMILES for 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea is NOOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1F)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(Br)cc3C2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(F)cc3C2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

The InChIKey is KDWULWKVNJSPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O5S2.C21H12ClF4N3O5S2.C20H12BrClFN3O5S2.C20H12ClF2N3O5S2.C20H14ClFN4O7S3/c25-20-7-8-22(36-20)37(34,35)28-24(33)27-15-3-6-19(18(26)13-15)30-21(31)12-14-11-16(29-9-1-2-10-29)4-5-17(14)23(30)32;22-16-5-6-18(35-16)36(33,34)28-20(32)27-12-3-4-15(14(23)9-12)29-17(30)7-10-1-2-11(21(24,25)26)8-13(10)19(29)31;21-11-2-1-10-7-17(27)26(19(28)13(10)8-11)15-4-3-12(9-14(15)23)24-20(29)25-33(30,31)18-6-5-16(22)32-18;21-16-5-6-18(32-16)33(30,31)25-20(29)24-12-3-4-15(14(23)9-12)26-17(27)7-10-1-2-11(22)8-13(10)19(26)28;21-16-5-6-18(34-16)36(30,31)25-20(29)24-11-2-4-15(14(22)8-11)26-17(27)7-10-1-3-12(35-33-32-23)9-13(10)19(26)28/h3-8,11,13H,1-2,9-10,12H2,(H2,27,28,33);1-6,8-9H,7H2,(H2,27,28,32);2*1-6,8-9H,7H2,(H2,24,25,29);1-6,8-9H,7,23H2,(H2,24,25,29).

What are the key properties of 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea has a molecular weight of 2782.69 g/mol, XLogP of 21.25, 24 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea is sourced from PubChem (CID 159105974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).