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-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea

C128H99Cl6F3N20O32S14 — CID 158663118

About 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-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-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-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea (PubChem CID 158663118) has the molecular formula C128H99Cl6F3N20O32S14 and a molecular weight of 3147.96 g/mol. Its IUPAC name is 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-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 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-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
• PubChem CID: 158663118
• Molecular Formula: C128H99Cl6F3N20O32S14
• Molecular Weight: 3147.96 g/mol
• Exact Mass: 3142.09
• IUPAC Name: 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-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
• SMILES: CCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C2=O.CN(C)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C2=O.COOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C(=O)C2.CSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C(=O)C2.Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/2C22H19ClN4O5S2.C21H13ClF3N3O5S2.C21H16ClN3O7S3.C21H16ClN3O5S3.C21H16ClN3O5S2/c1-26(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;1-2-24-15-5-8-17-13(11-15)12-19(28)27(21(17)29)16-6-3-14(4-7-16)25-22(30)26-34(31,32)20-10-9-18(23)33-20;22-16-7-8-18(34-16)35(32,33)27-20(31)26-13-3-5-14(6-4-13)28-17(29)9-11-1-2-12(21(23,24)25)10-15(11)19(28)30;1-31-32-34-15-7-2-12-10-18(26)25(20(27)16(12)11-15)14-5-3-13(4-6-14)23-21(28)24-35(29,30)19-9-8-17(22)33-19;1-31-15-7-2-12-10-18(26)25(20(27)16(12)11-15)14-5-3-13(4-6-14)23-21(28)24-33(29,30)19-9-8-17(22)32-19;1-12-2-3-13-11-18(26)25(20(27)16(13)10-12)15-6-4-14(5-7-15)23-21(28)24-32(29,30)19-9-8-17(22)31-19/h3-11H,12H2,1-2H3,(H2,24,25,30);3-11,24H,2,12H2,1H3,(H2,25,26,30);1-8,10H,9H2,(H2,26,27,31);2-9,11H,10H2,1H3,(H2,23,24,28);2-9,11H,10H2,1H3,(H2,23,24,28);2-10H,11H2,1H3,(H2,23,24,28)
• InChIKey: ICZUSNZIWPXZFF-UHFFFAOYSA-N
• XLogP: 24.98
• TPSA: 709.63 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 42
• Rotatable Bonds: 31
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3147.96
LogP ≤ 5	24.98
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	42

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-(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-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

The IUPAC name of 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-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea (CID 158663118) is 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-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea.

What is the SMILES notation for 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-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

The canonical SMILES for 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-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea is CCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C2=O.CN(C)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C2=O.COOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C(=O)C2.CSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C(=O)C2.Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 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-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

The InChIKey is ICZUSNZIWPXZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19ClN4O5S2.C21H13ClF3N3O5S2.C21H16ClN3O7S3.C21H16ClN3O5S3.C21H16ClN3O5S2/c1-26(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;1-2-24-15-5-8-17-13(11-15)12-19(28)27(21(17)29)16-6-3-14(4-7-16)25-22(30)26-34(31,32)20-10-9-18(23)33-20;22-16-7-8-18(34-16)35(32,33)27-20(31)26-13-3-5-14(6-4-13)28-17(29)9-11-1-2-12(21(23,24)25)10-15(11)19(28)30;1-31-32-34-15-7-2-12-10-18(26)25(20(27)16(12)11-15)14-5-3-13(4-6-14)23-21(28)24-35(29,30)19-9-8-17(22)33-19;1-31-15-7-2-12-10-18(26)25(20(27)16(12)11-15)14-5-3-13(4-6-14)23-21(28)24-33(29,30)19-9-8-17(22)32-19;1-12-2-3-13-11-18(26)25(20(27)16(13)10-12)15-6-4-14(5-7-15)23-21(28)24-32(29,30)19-9-8-17(22)31-19/h3-11H,12H2,1-2H3,(H2,24,25,30);3-11,24H,2,12H2,1H3,(H2,25,26,30);1-8,10H,9H2,(H2,26,27,31);2-9,11H,10H2,1H3,(H2,23,24,28);2-9,11H,10H2,1H3,(H2,23,24,28);2-10H,11H2,1H3,(H2,23,24,28).

What are the key properties of 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-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-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-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea has a molecular weight of 3147.96 g/mol, XLogP of 24.98, 31 rotatable bonds, 13 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 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-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea is sourced from PubChem (CID 158663118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).