1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea

C131H103F9N20O33S14 — CID 160670105

About 1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea

1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea (PubChem CID 160670105) has the molecular formula C131H103F9N20O33S14 and a molecular weight of 3105.29 g/mol. Its IUPAC name is 1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea.

Molecular Properties

• Compound Name: 1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea
• PubChem CID: 160670105
• Molecular Formula: C131H103F9N20O33S14
• Molecular Weight: 3105.29 g/mol
• Exact Mass: 3102.29
• IUPAC Name: 1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea
• SMILES: CCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(C)s3)cc1F)C2=O.COOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C(=O)C2.COc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C(=O)C2.CSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C24H21FN4O5S2.C23H21FN4O5S2.C21H13F4N3O5S2.C21H16FN3O7S3.C21H16FN3O6S2.C21H16FN3O5S3/c25-19-14-16(26-24(32)27-36(33,34)22-4-3-11-35-22)5-8-20(19)29-21(30)13-15-12-17(28-9-1-2-10-28)6-7-18(15)23(29)31;1-3-25-15-5-7-17-14(10-15)11-20(29)28(22(17)30)19-8-6-16(12-18(19)24)26-23(31)27-35(32,33)21-9-4-13(2)34-21;22-15-10-13(26-20(31)27-35(32,33)18-2-1-7-34-18)5-6-16(15)28-17(29)8-11-3-4-12(21(23,24)25)9-14(11)19(28)30;1-31-32-34-14-6-4-12-9-18(26)25(20(27)15(12)11-14)17-7-5-13(10-16(17)22)23-21(28)24-35(29,30)19-3-2-8-33-19;2*1-31-14-6-4-12-9-18(26)25(20(27)15(12)11-14)17-7-5-13(10-16(17)22)23-21(28)24-33(29,30)19-3-2-8-32-19/h3-8,11-12,14H,1-2,9-10,13H2,(H2,26,27,32);4-10,12,25H,3,11H2,1-2H3,(H2,26,27,31);1-7,9-10H,8H2,(H2,26,27,31);2-8,10-11H,9H2,1H3,(H2,23,24,28);2*2-8,10-11H,9H2,1H3,(H2,23,24,28)
• InChIKey: RMUZCBNNIYHSHE-UHFFFAOYSA-N
• XLogP: 22.44
• TPSA: 718.86 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 43
• Rotatable Bonds: 32
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3105.29
LogP ≤ 5	22.44
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	43

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-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea?

The IUPAC name of 1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea (CID 160670105) is 1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea.

What is the SMILES notation for 1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea?

The canonical SMILES for 1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea is CCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(C)s3)cc1F)C2=O.COOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C(=O)C2.COc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C(=O)C2.CSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.

What is the InChIKey of 1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea?

The InChIKey is RMUZCBNNIYHSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O5S2.C23H21FN4O5S2.C21H13F4N3O5S2.C21H16FN3O7S3.C21H16FN3O6S2.C21H16FN3O5S3/c25-19-14-16(26-24(32)27-36(33,34)22-4-3-11-35-22)5-8-20(19)29-21(30)13-15-12-17(28-9-1-2-10-28)6-7-18(15)23(29)31;1-3-25-15-5-7-17-14(10-15)11-20(29)28(22(17)30)19-8-6-16(12-18(19)24)26-23(31)27-35(32,33)21-9-4-13(2)34-21;22-15-10-13(26-20(31)27-35(32,33)18-2-1-7-34-18)5-6-16(15)28-17(29)8-11-3-4-12(21(23,24)25)9-14(11)19(28)30;1-31-32-34-14-6-4-12-9-18(26)25(20(27)15(12)11-14)17-7-5-13(10-16(17)22)23-21(28)24-35(29,30)19-3-2-8-33-19;2*1-31-14-6-4-12-9-18(26)25(20(27)15(12)11-14)17-7-5-13(10-16(17)22)23-21(28)24-33(29,30)19-3-2-8-32-19/h3-8,11-12,14H,1-2,9-10,13H2,(H2,26,27,32);4-10,12,25H,3,11H2,1-2H3,(H2,26,27,31);1-7,9-10H,8H2,(H2,26,27,31);2-8,10-11H,9H2,1H3,(H2,23,24,28);2*2-8,10-11H,9H2,1H3,(H2,23,24,28).

What are the key properties of 1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea?

1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 3105.29 g/mol, XLogP of 22.44, 32 rotatable bonds, 13 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 160670105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).