1-[3-chloro-4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

C106H75Cl10F3N16O23S12 — CID 158557918

About 1-[3-chloro-4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

1-[3-chloro-4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 158557918) has the molecular formula C106H75Cl10F3N16O23S12 and a molecular weight of 2737.18 g/mol. Its IUPAC name is 1-[3-chloro-4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
• PubChem CID: 158557918
• Molecular Formula: C106H75Cl10F3N16O23S12
• Molecular Weight: 2737.18 g/mol
• Exact Mass: 2729.87
• IUPAC Name: 1-[3-chloro-4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
• SMILES: CCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)ccc2c1.COOSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2c1.COc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2c1.CSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2c1.O=C(Nc1ccc(-n2ccc3ccc(C(F)(F)F)cc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C22H18Cl2N4O4S2.C21H12Cl2F3N3O4S2.C21H15Cl2N3O6S3.C21H15Cl2N3O5S2.C21H15Cl2N3O4S3/c1-2-25-14-3-5-16-13(11-14)9-10-28(21(16)29)18-6-4-15(12-17(18)23)26-22(30)27-34(31,32)20-8-7-19(24)33-20;22-15-10-13(27-20(31)28-35(32,33)18-6-5-17(23)34-18)3-4-16(15)29-8-7-11-1-2-12(21(24,25)26)9-14(11)19(29)30;1-31-32-34-14-4-2-12-8-9-26(20(27)15(12)11-14)17-5-3-13(10-16(17)22)24-21(28)25-35(29,30)19-7-6-18(23)33-19;2*1-31-14-4-2-12-8-9-26(20(27)15(12)11-14)17-5-3-13(10-16(17)22)24-21(28)25-33(29,30)19-7-6-18(23)32-19/h3-12,25H,2H2,1H3,(H2,26,27,30);1-10H,(H2,27,28,31);2-11H,1H3,(H2,24,25,28);2*2-11H,1H3,(H2,24,25,28)
• InChIKey: HQNAUJNHDIEDAF-UHFFFAOYSA-N
• XLogP: 27.11
• TPSA: 526.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 36
• Rotatable Bonds: 27
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2737.18
LogP ≤ 5	27.11
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The IUPAC name of 1-[3-chloro-4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 158557918) is 1-[3-chloro-4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

What is the SMILES notation for 1-[3-chloro-4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The canonical SMILES for 1-[3-chloro-4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is CCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)ccc2c1.COOSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2c1.COc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2c1.CSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2c1.O=C(Nc1ccc(-n2ccc3ccc(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-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The InChIKey is HQNAUJNHDIEDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O4S2.C21H12Cl2F3N3O4S2.C21H15Cl2N3O6S3.C21H15Cl2N3O5S2.C21H15Cl2N3O4S3/c1-2-25-14-3-5-16-13(11-14)9-10-28(21(16)29)18-6-4-15(12-17(18)23)26-22(30)27-34(31,32)20-8-7-19(24)33-20;22-15-10-13(27-20(31)28-35(32,33)18-6-5-17(23)34-18)3-4-16(15)29-8-7-11-1-2-12(21(24,25)26)9-14(11)19(29)30;1-31-32-34-14-4-2-12-8-9-26(20(27)15(12)11-14)17-5-3-13(10-16(17)22)24-21(28)25-35(29,30)19-7-6-18(23)33-19;2*1-31-14-4-2-12-8-9-26(20(27)15(12)11-14)17-5-3-13(10-16(17)22)24-21(28)25-33(29,30)19-7-6-18(23)32-19/h3-12,25H,2H2,1H3,(H2,26,27,30);1-10H,(H2,27,28,31);2-11H,1H3,(H2,24,25,28);2*2-11H,1H3,(H2,24,25,28).

What are the key properties of 1-[3-chloro-4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

1-[3-chloro-4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea has a molecular weight of 2737.18 g/mol, XLogP of 27.11, 27 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 158557918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).