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-7-(trifluoromethyl)-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-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-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

C128H93Cl12F3N20O33S14 — CID 158165356

About 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-7-(trifluoromethyl)-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-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-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-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-7-(trifluoromethyl)-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-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-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 158165356) has the molecular formula C128H93Cl12F3N20O33S14 and a molecular weight of 3370.63 g/mol. Its IUPAC name is 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-7-(trifluoromethyl)-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-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-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-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-7-(trifluoromethyl)-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-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-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: 158165356
• Molecular Formula: C128H93Cl12F3N20O33S14
• Molecular Weight: 3370.63 g/mol
• Exact Mass: 3361.85
• IUPAC Name: 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-7-(trifluoromethyl)-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-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-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.COOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1Cl)C(=O)C2.COc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1Cl)C(=O)C2.CSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1Cl)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/2C22H18Cl2N4O5S2.C21H12Cl2F3N3O5S2.C21H15Cl2N3O7S3.C21H15Cl2N3O6S2.C21H15Cl2N3O5S3/c1-27(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;22-14-9-12(27-20(32)28-36(33,34)18-6-5-16(23)35-18)3-4-15(14)29-17(30)7-10-1-2-11(21(24,25)26)8-13(10)19(29)31;1-32-33-35-13-4-2-11-8-18(27)26(20(28)14(11)10-13)16-5-3-12(9-15(16)22)24-21(29)25-36(30,31)19-7-6-17(23)34-19;2*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/h3-9,11H,10H2,1-2H3,(H2,25,26,31);3-9,11,25H,2,10H2,1H3,(H2,26,27,31);1-6,8-9H,7H2,(H2,27,28,32);2-7,9-10H,8H2,1H3,(H2,24,25,29);2*2-7,9-10H,8H2,1H3,(H2,24,25,29)
• InChIKey: FWTSSAZWCSPAHI-UHFFFAOYSA-N
• XLogP: 28.60
• TPSA: 718.86 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 43
• Rotatable Bonds: 32
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3370.63
LogP ≤ 5	28.60
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	43

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-[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-7-(trifluoromethyl)-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-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-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-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-7-(trifluoromethyl)-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-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-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 158165356) is 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-7-(trifluoromethyl)-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-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-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-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-7-(trifluoromethyl)-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-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-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-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-7-(trifluoromethyl)-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-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-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.COOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1Cl)C(=O)C2.COc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1Cl)C(=O)C2.CSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1Cl)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 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-7-(trifluoromethyl)-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-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-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 FWTSSAZWCSPAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18Cl2N4O5S2.C21H12Cl2F3N3O5S2.C21H15Cl2N3O7S3.C21H15Cl2N3O6S2.C21H15Cl2N3O5S3/c1-27(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;22-14-9-12(27-20(32)28-36(33,34)18-6-5-16(23)35-18)3-4-15(14)29-17(30)7-10-1-2-11(21(24,25)26)8-13(10)19(29)31;1-32-33-35-13-4-2-11-8-18(27)26(20(28)14(11)10-13)16-5-3-12(9-15(16)22)24-21(29)25-36(30,31)19-7-6-17(23)34-19;2*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/h3-9,11H,10H2,1-2H3,(H2,25,26,31);3-9,11,25H,2,10H2,1H3,(H2,26,27,31);1-6,8-9H,7H2,(H2,27,28,32);2-7,9-10H,8H2,1H3,(H2,24,25,29);2*2-7,9-10H,8H2,1H3,(H2,24,25,29).

What are the key properties of 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-7-(trifluoromethyl)-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-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-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-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1,3-dioxo-7-(trifluoromethyl)-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-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-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 3370.63 g/mol, XLogP of 28.60, 32 rotatable bonds, 13 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 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-7-(trifluoromethyl)-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-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-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 158165356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).