1-[3-chloro-4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

C110H84Cl10F3N19O25S11 — CID 159116686

About 1-[3-chloro-4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

1-[3-chloro-4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 159116686) has the molecular formula C110H84Cl10F3N19O25S11 and a molecular weight of 2836.25 g/mol. Its IUPAC name is 1-[3-chloro-4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
• PubChem CID: 159116686
• Molecular Formula: C110H84Cl10F3N19O25S11
• Molecular Weight: 2836.25 g/mol
• Exact Mass: 2828.97
• IUPAC Name: 1-[3-chloro-4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
• SMILES: CCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1Cl)C2=O.CN(C)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1Cl)C2=O.CSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1Cl)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3cc(NC4CC4)ccc3C2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCC(F)(F)F)ccc3C2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C23H18Cl2N4O5S2.C22H15Cl2F3N4O5S2.2C22H18Cl2N4O5S2.C21H15Cl2N3O5S3/c24-17-11-15(27-23(32)28-36(33,34)21-8-7-19(25)35-21)4-6-18(17)29-20(30)10-12-9-14(26-13-1-2-13)3-5-16(12)22(29)31;23-15-9-13(29-21(34)30-38(35,36)19-6-5-17(24)37-19)2-4-16(15)31-18(32)8-11-7-12(28-10-22(25,26)27)1-3-14(11)20(31)33;1-27(2)14-4-5-15-12(9-14)10-19(29)28(21(15)30)17-6-3-13(11-16(17)23)25-22(31)26-35(32,33)20-8-7-18(24)34-20;1-2-25-13-3-5-15-12(9-13)10-19(29)28(21(15)30)17-6-4-14(11-16(17)23)26-22(31)27-35(32,33)20-8-7-18(24)34-20;1-32-13-4-2-11-8-18(27)26(20(28)14(11)10-13)16-5-3-12(9-15(16)22)24-21(29)25-34(30,31)19-7-6-17(23)33-19/h3-9,11,13,26H,1-2,10H2,(H2,27,28,32);1-7,9,28H,8,10H2,(H2,29,30,34);3-9,11H,10H2,1-2H3,(H2,25,26,31);3-9,11,25H,2,10H2,1H3,(H2,26,27,31);2-7,9-10H,8H2,1H3,(H2,24,25,29)
• InChIKey: KFEHWDQJYSZJTP-UHFFFAOYSA-N
• XLogP: 24.24
• TPSA: 602.58 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2836.25
LogP ≤ 5	24.24
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The IUPAC name of 1-[3-chloro-4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 159116686) is 1-[3-chloro-4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

What is the SMILES notation for 1-[3-chloro-4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The canonical SMILES for 1-[3-chloro-4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is CCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1Cl)C2=O.CN(C)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1Cl)C2=O.CSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1Cl)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3cc(NC4CC4)ccc3C2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCC(F)(F)F)ccc3C2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-[3-chloro-4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The InChIKey is KFEHWDQJYSZJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O5S2.C22H15Cl2F3N4O5S2.2C22H18Cl2N4O5S2.C21H15Cl2N3O5S3/c24-17-11-15(27-23(32)28-36(33,34)21-8-7-19(25)35-21)4-6-18(17)29-20(30)10-12-9-14(26-13-1-2-13)3-5-16(12)22(29)31;23-15-9-13(29-21(34)30-38(35,36)19-6-5-17(24)37-19)2-4-16(15)31-18(32)8-11-7-12(28-10-22(25,26)27)1-3-14(11)20(31)33;1-27(2)14-4-5-15-12(9-14)10-19(29)28(21(15)30)17-6-3-13(11-16(17)23)25-22(31)26-35(32,33)20-8-7-18(24)34-20;1-2-25-13-3-5-15-12(9-13)10-19(29)28(21(15)30)17-6-4-14(11-16(17)23)26-22(31)27-35(32,33)20-8-7-18(24)34-20;1-32-13-4-2-11-8-18(27)26(20(28)14(11)10-13)16-5-3-12(9-15(16)22)24-21(29)25-34(30,31)19-7-6-17(23)33-19/h3-9,11,13,26H,1-2,10H2,(H2,27,28,32);1-7,9,28H,8,10H2,(H2,29,30,34);3-9,11H,10H2,1-2H3,(H2,25,26,31);3-9,11,25H,2,10H2,1H3,(H2,26,27,31);2-7,9-10H,8H2,1H3,(H2,24,25,29).

What are the key properties of 1-[3-chloro-4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

1-[3-chloro-4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea has a molecular weight of 2836.25 g/mol, XLogP of 24.24, 28 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 159116686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).