1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea

C121H86BrF10N25O33S13 — CID 159510890

About 1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea

1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea (PubChem CID 159510890) has the molecular formula C121H86BrF10N25O33S13 and a molecular weight of 3104.92 g/mol. Its IUPAC name is 1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea
• PubChem CID: 159510890
• Molecular Formula: C121H86BrF10N25O33S13
• Molecular Weight: 3104.92 g/mol
• Exact Mass: 3101.12
• IUPAC Name: 1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea
• SMILES: COOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.COc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(Br)cc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(F)cc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1
• InChI: InChI=1S/C23H20FN5O5S2.C20H12F4N4O5S2.C20H15FN4O7S3.C20H15FN4O6S2.C19H12BrFN4O5S2.C19H12F2N4O5S2/c24-18-6-8-21(35-18)36(33,34)27-23(32)26-15-3-7-19(25-13-15)29-20(30)12-14-11-16(28-9-1-2-10-28)4-5-17(14)22(29)31;21-14-4-6-17(34-14)35(32,33)27-19(31)26-12-3-5-15(25-9-12)28-16(29)7-10-1-2-11(20(22,23)24)8-13(10)18(28)30;1-31-32-34-13-4-2-11-8-17(26)25(19(27)14(11)9-13)16-6-3-12(10-22-16)23-20(28)24-35(29,30)18-7-5-15(21)33-18;1-31-13-4-2-11-8-17(26)25(19(27)14(11)9-13)16-6-3-12(10-22-16)23-20(28)24-33(29,30)18-7-5-15(21)32-18;2*20-11-2-1-10-7-16(26)25(18(27)13(10)8-11)15-5-3-12(9-22-15)23-19(28)24-32(29,30)17-6-4-14(21)31-17/h3-8,11,13H,1-2,9-10,12H2,(H2,26,27,32);1-6,8-9H,7H2,(H2,26,27,31);2-7,9-10H,8H2,1H3,(H2,23,24,28);2-7,9-10H,8H2,1H3,(H2,23,24,28);2*1-6,8-9H,7H2,(H2,23,24,28)
• InChIKey: MAOXYDSTYSEZPB-UHFFFAOYSA-N
• XLogP: 18.25
• TPSA: 784.17 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 47
• Rotatable Bonds: 29
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3104.92
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	47

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-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea?

The IUPAC name of 1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea (CID 159510890) is 1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea.

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

The canonical SMILES for 1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea is COOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.COc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(Br)cc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(F)cc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.

What is the InChIKey of 1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea?

The InChIKey is MAOXYDSTYSEZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O5S2.C20H12F4N4O5S2.C20H15FN4O7S3.C20H15FN4O6S2.C19H12BrFN4O5S2.C19H12F2N4O5S2/c24-18-6-8-21(35-18)36(33,34)27-23(32)26-15-3-7-19(25-13-15)29-20(30)12-14-11-16(28-9-1-2-10-28)4-5-17(14)22(29)31;21-14-4-6-17(34-14)35(32,33)27-19(31)26-12-3-5-15(25-9-12)28-16(29)7-10-1-2-11(20(22,23)24)8-13(10)18(28)30;1-31-32-34-13-4-2-11-8-17(26)25(19(27)14(11)9-13)16-6-3-12(10-22-16)23-20(28)24-35(29,30)18-7-5-15(21)33-18;1-31-13-4-2-11-8-17(26)25(19(27)14(11)9-13)16-6-3-12(10-22-16)23-20(28)24-33(29,30)18-7-5-15(21)32-18;2*20-11-2-1-10-7-16(26)25(18(27)13(10)8-11)15-5-3-12(9-22-15)23-19(28)24-32(29,30)17-6-4-14(21)31-17/h3-8,11,13H,1-2,9-10,12H2,(H2,26,27,32);1-6,8-9H,7H2,(H2,26,27,31);2-7,9-10H,8H2,1H3,(H2,23,24,28);2-7,9-10H,8H2,1H3,(H2,23,24,28);2*1-6,8-9H,7H2,(H2,23,24,28).

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

1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea has a molecular weight of 3104.92 g/mol, XLogP of 18.25, 29 rotatable bonds, 12 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 159510890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).