1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-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-(7-methoxy-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

C128H95BrCl6F3N19O33S14 — CID 157189417

About 1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-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-(7-methoxy-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-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-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-(7-methoxy-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 157189417) has the molecular formula C128H95BrCl6F3N19O33S14 and a molecular weight of 3225.82 g/mol. Its IUPAC name is 1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-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-(7-methoxy-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-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-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-(7-methoxy-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: 157189417
• Molecular Formula: C128H95BrCl6F3N19O33S14
• Molecular Weight: 3225.82 g/mol
• Exact Mass: 3218.97
• IUPAC Name: 1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-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-(7-methoxy-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: COOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C(=O)C2.COc1ccc2c(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.O=C(Nc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(Br)cc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C24H21ClN4O5S2.C21H13ClF3N3O5S2.C21H16ClN3O7S3.C21H16ClN3O6S2.C21H16ClN3O5S3.C20H13BrClN3O5S2/c25-20-9-10-22(35-20)36(33,34)27-24(32)26-16-3-5-17(6-4-16)29-21(30)14-15-13-18(28-11-1-2-12-28)7-8-19(15)23(29)31;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;2*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;21-12-2-1-11-9-17(26)25(19(27)15(11)10-12)14-5-3-13(4-6-14)23-20(28)24-32(29,30)18-8-7-16(22)31-18/h3-10,13H,1-2,11-12,14H2,(H2,26,27,32);1-8,10H,9H2,(H2,26,27,31);2-9,11H,10H2,1H3,(H2,23,24,28);2*2-9,11H,10H2,1H3,(H2,23,24,28);1-8,10H,9H2,(H2,23,24,28)
• InChIKey: APNAYPOQBWQSCY-UHFFFAOYSA-N
• XLogP: 25.55
• TPSA: 706.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 30
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3225.82
LogP ≤ 5	25.55
H-Bond Donors ≤ 5	12
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-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-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-(7-methoxy-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-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-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-(7-methoxy-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 157189417) is 1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-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-(7-methoxy-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-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-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-(7-methoxy-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-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-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-(7-methoxy-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 COOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C(=O)C2.COc1ccc2c(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.O=C(Nc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(Br)cc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.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-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-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-(7-methoxy-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 APNAYPOQBWQSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O5S2.C21H13ClF3N3O5S2.C21H16ClN3O7S3.C21H16ClN3O6S2.C21H16ClN3O5S3.C20H13BrClN3O5S2/c25-20-9-10-22(35-20)36(33,34)27-24(32)26-16-3-5-17(6-4-16)29-21(30)14-15-13-18(28-11-1-2-12-28)7-8-19(15)23(29)31;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;2*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;21-12-2-1-11-9-17(26)25(19(27)15(11)10-12)14-5-3-13(4-6-14)23-20(28)24-32(29,30)18-8-7-16(22)31-18/h3-10,13H,1-2,11-12,14H2,(H2,26,27,32);1-8,10H,9H2,(H2,26,27,31);2-9,11H,10H2,1H3,(H2,23,24,28);2*2-9,11H,10H2,1H3,(H2,23,24,28);1-8,10H,9H2,(H2,23,24,28).

What are the key properties of 1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-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-(7-methoxy-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-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-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-(7-methoxy-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 3225.82 g/mol, XLogP of 25.55, 30 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-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-(7-methoxy-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 157189417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).