1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea

C111H88Cl5F3N22O27S11 — CID 159172260

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea (PubChem CID 159172260) has the molecular formula C111H88Cl5F3N22O27S11 and a molecular weight of 2749.05 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea
• PubChem CID: 159172260
• Molecular Formula: C111H88Cl5F3N22O27S11
• Molecular Weight: 2749.05 g/mol
• Exact Mass: 2744.15
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea
• SMILES: C/N=C(\N)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C2=O.CC1=NS(=O)(=O)c2cc3c(cc2N1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cc1)C3=O.CN(C)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C2=O.O=C(Nc1ccc(N2C(=O)Cc3cc(NC4CC4)ccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCC(F)(F)F)ccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C23H19ClN4O5S2.C22H16ClF3N4O5S2.C22H16ClN5O7S3.C22H18ClN5O5S2.C22H19ClN4O5S2/c24-19-9-10-21(34-19)35(32,33)27-23(31)26-15-3-6-17(7-4-15)28-20(29)12-13-11-16(25-14-1-2-14)5-8-18(13)22(28)30;23-17-7-8-19(36-17)37(34,35)29-21(33)28-13-1-4-15(5-2-13)30-18(31)10-12-9-14(27-11-22(24,25)26)3-6-16(12)20(30)32;1-11-24-16-8-12-9-19(29)28(21(30)15(12)10-17(16)37(32,33)26-11)14-4-2-13(3-5-14)25-22(31)27-38(34,35)20-7-6-18(23)36-20;1-25-20(24)12-2-7-16-13(10-12)11-18(29)28(21(16)30)15-5-3-14(4-6-15)26-22(31)27-35(32,33)19-9-8-17(23)34-19;1-26(2)16-7-8-17-13(11-16)12-19(28)27(21(17)29)15-5-3-14(4-6-15)24-22(30)25-34(31,32)20-10-9-18(23)33-20/h3-11,14,25H,1-2,12H2,(H2,26,27,31);1-9,27H,10-11H2,(H2,28,29,33);2-8,10H,9H2,1H3,(H,24,26)(H2,25,27,31);2-10H,11H2,1H3,(H2,24,25)(H2,26,27,31);3-11H,12H2,1-2H3,(H2,24,25,30)
• InChIKey: KLVMAIMKFNSWEC-UHFFFAOYSA-N
• XLogP: 18.69
• 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	2749.05
LogP ≤ 5	18.69
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-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea (CID 159172260) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea is C/N=C(\N)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C2=O.CC1=NS(=O)(=O)c2cc3c(cc2N1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cc1)C3=O.CN(C)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C2=O.O=C(Nc1ccc(N2C(=O)Cc3cc(NC4CC4)ccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCC(F)(F)F)ccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea?

The InChIKey is KLVMAIMKFNSWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O5S2.C22H16ClF3N4O5S2.C22H16ClN5O7S3.C22H18ClN5O5S2.C22H19ClN4O5S2/c24-19-9-10-21(34-19)35(32,33)27-23(31)26-15-3-6-17(7-4-15)28-20(29)12-13-11-16(25-14-1-2-14)5-8-18(13)22(28)30;23-17-7-8-19(36-17)37(34,35)29-21(33)28-13-1-4-15(5-2-13)30-18(31)10-12-9-14(27-11-22(24,25)26)3-6-16(12)20(30)32;1-11-24-16-8-12-9-19(29)28(21(30)15(12)10-17(16)37(32,33)26-11)14-4-2-13(3-5-14)25-22(31)27-38(34,35)20-7-6-18(23)36-20;1-25-20(24)12-2-7-16-13(10-12)11-18(29)28(21(16)30)15-5-3-14(4-6-15)26-22(31)27-35(32,33)19-9-8-17(23)34-19;1-26(2)16-7-8-17-13(11-16)12-19(28)27(21(17)29)15-5-3-14(4-6-15)24-22(30)25-34(31,32)20-10-9-18(23)33-20/h3-11,14,25H,1-2,12H2,(H2,26,27,31);1-9,27H,10-11H2,(H2,28,29,33);2-8,10H,9H2,1H3,(H,24,26)(H2,25,27,31);2-10H,11H2,1H3,(H2,24,25)(H2,26,27,31);3-11H,12H2,1-2H3,(H2,24,25,30).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea has a molecular weight of 2749.05 g/mol, XLogP of 18.69, 26 rotatable bonds, 14 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea is sourced from PubChem (CID 159172260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).