1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]-3-thiophen-2-ylsulfonylurea

C111H88F8N22O27S11 — CID 158809363

About 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]-3-thiophen-2-ylsulfonylurea

1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]-3-thiophen-2-ylsulfonylurea (PubChem CID 158809363) has the molecular formula C111H88F8N22O27S11 and a molecular weight of 2666.77 g/mol. Its IUPAC name is 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]-3-thiophen-2-ylsulfonylurea.

Molecular Properties

• Compound Name: 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]-3-thiophen-2-ylsulfonylurea
• PubChem CID: 158809363
• Molecular Formula: C111H88F8N22O27S11
• Molecular Weight: 2666.77 g/mol
• Exact Mass: 2664.30
• IUPAC Name: 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]-3-thiophen-2-ylsulfonylurea
• SMILES: C/N=C(\N)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C2=O.CC1=NS(=O)(=O)c2cc3c(cc2N1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c2cccs2)cc1F)C3=O.CN(C)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C2=O.O=C(Nc1ccc(N2C(=O)Cc3cc(NC4CC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCC(F)(F)F)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C23H19FN4O5S2.C22H16F4N4O5S2.C22H16FN5O7S3.C22H18FN5O5S2.C22H19FN4O5S2/c24-18-12-16(26-23(31)27-35(32,33)21-2-1-9-34-21)6-8-19(18)28-20(29)11-13-10-15(25-14-3-4-14)5-7-17(13)22(28)30;23-16-10-14(28-21(33)29-37(34,35)19-2-1-7-36-19)4-6-17(16)30-18(31)9-12-8-13(27-11-22(24,25)26)3-5-15(12)20(30)32;1-11-24-16-7-12-8-19(29)28(21(30)14(12)10-18(16)37(32,33)26-11)17-5-4-13(9-15(17)23)25-22(31)27-38(34,35)20-3-2-6-36-20;1-25-20(24)12-4-6-15-13(9-12)10-18(29)28(21(15)30)17-7-5-14(11-16(17)23)26-22(31)27-35(32,33)19-3-2-8-34-19;1-26(2)15-6-7-16-13(10-15)11-19(28)27(21(16)29)18-8-5-14(12-17(18)23)24-22(30)25-34(31,32)20-4-3-9-33-20/h1-2,5-10,12,14,25H,3-4,11H2,(H2,26,27,31);1-8,10,27H,9,11H2,(H2,28,29,33);2-7,9-10H,8H2,1H3,(H,24,26)(H2,25,27,31);2-9,11H,10H2,1H3,(H2,24,25)(H2,26,27,31);3-10,12H,11H2,1-2H3,(H2,24,25,30)
• InChIKey: IUMDTXAJIPHTDP-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 687.46 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 37
• Rotatable Bonds: 26
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2666.77
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]-3-thiophen-2-ylsulfonylurea?

The IUPAC name of 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]-3-thiophen-2-ylsulfonylurea (CID 158809363) is 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]-3-thiophen-2-ylsulfonylurea.

What is the SMILES notation for 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]-3-thiophen-2-ylsulfonylurea?

The canonical SMILES for 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]-3-thiophen-2-ylsulfonylurea is C/N=C(\N)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C2=O.CC1=NS(=O)(=O)c2cc3c(cc2N1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c2cccs2)cc1F)C3=O.CN(C)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C2=O.O=C(Nc1ccc(N2C(=O)Cc3cc(NC4CC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCC(F)(F)F)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.

What is the InChIKey of 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]-3-thiophen-2-ylsulfonylurea?

The InChIKey is IUMDTXAJIPHTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O5S2.C22H16F4N4O5S2.C22H16FN5O7S3.C22H18FN5O5S2.C22H19FN4O5S2/c24-18-12-16(26-23(31)27-35(32,33)21-2-1-9-34-21)6-8-19(18)28-20(29)11-13-10-15(25-14-3-4-14)5-7-17(13)22(28)30;23-16-10-14(28-21(33)29-37(34,35)19-2-1-7-36-19)4-6-17(16)30-18(31)9-12-8-13(27-11-22(24,25)26)3-5-15(12)20(30)32;1-11-24-16-7-12-8-19(29)28(21(30)14(12)10-18(16)37(32,33)26-11)17-5-4-13(9-15(17)23)25-22(31)27-38(34,35)20-3-2-6-36-20;1-25-20(24)12-4-6-15-13(9-12)10-18(29)28(21(15)30)17-7-5-14(11-16(17)23)26-22(31)27-35(32,33)19-3-2-8-34-19;1-26(2)15-6-7-16-13(10-15)11-19(28)27(21(16)29)18-8-5-14(12-17(18)23)24-22(30)25-34(31,32)20-4-3-9-33-20/h1-2,5-10,12,14,25H,3-4,11H2,(H2,26,27,31);1-8,10,27H,9,11H2,(H2,28,29,33);2-7,9-10H,8H2,1H3,(H,24,26)(H2,25,27,31);2-9,11H,10H2,1H3,(H2,24,25)(H2,26,27,31);3-10,12H,11H2,1-2H3,(H2,24,25,30).

What are the key properties of 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]-3-thiophen-2-ylsulfonylurea?

1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 2666.77 g/mol, XLogP of 16.12, 26 rotatable bonds, 14 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]-3-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 158809363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).