1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea

C130H95Cl6F9N20O27S14 — CID 158642446

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea (PubChem CID 158642446) has the molecular formula C130H95Cl6F9N20O27S14 and a molecular weight of 3201.94 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea
• PubChem CID: 158642446
• Molecular Formula: C130H95Cl6F9N20O27S14
• Molecular Weight: 3201.94 g/mol
• Exact Mass: 3196.08
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea
• SMILES: CCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)ccc2c1.COOSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1.COc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1.CSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1.O=C(Nc1ccc(-n2ccc3cc(N4CCCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(C(F)(F)F)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C24H20ClFN4O4S2.C22H18ClFN4O4S2.C21H12ClF4N3O4S2.C21H15ClFN3O6S3.C21H15ClFN3O5S2.C21H15ClFN3O4S3/c25-21-7-8-22(35-21)36(33,34)28-24(32)27-16-3-6-20(19(26)14-16)30-12-9-15-13-17(29-10-1-2-11-29)4-5-18(15)23(30)31;1-2-25-14-3-5-16-13(11-14)9-10-28(21(16)29)18-6-4-15(12-17(18)24)26-22(30)27-34(31,32)20-8-7-19(23)33-20;22-17-5-6-18(34-17)35(32,33)28-20(31)27-13-3-4-16(15(23)10-13)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)23)24-21(28)25-35(29,30)19-7-6-18(22)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)23)24-21(28)25-33(29,30)19-7-6-18(22)32-19/h3-9,12-14H,1-2,10-11H2,(H2,27,28,32);3-12,25H,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: IAODADRJEZRHPC-UHFFFAOYSA-N
• XLogP: 29.50
• TPSA: 626.58 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 43
• Rotatable Bonds: 32
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3201.94
LogP ≤ 5	29.50
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': '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-(ethylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea (CID 158642446) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea is CCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)ccc2c1.COOSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1.COc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1.CSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1.O=C(Nc1ccc(-n2ccc3cc(N4CCCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(C(F)(F)F)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea?

The InChIKey is IAODADRJEZRHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O4S2.C22H18ClFN4O4S2.C21H12ClF4N3O4S2.C21H15ClFN3O6S3.C21H15ClFN3O5S2.C21H15ClFN3O4S3/c25-21-7-8-22(35-21)36(33,34)28-24(32)27-16-3-6-20(19(26)14-16)30-12-9-15-13-17(29-10-1-2-11-29)4-5-18(15)23(30)31;1-2-25-14-3-5-16-13(11-14)9-10-28(21(16)29)18-6-4-15(12-17(18)24)26-22(30)27-34(31,32)20-8-7-19(23)33-20;22-17-5-6-18(34-17)35(32,33)28-20(31)27-13-3-4-16(15(23)10-13)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)23)24-21(28)25-35(29,30)19-7-6-18(22)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)23)24-21(28)25-33(29,30)19-7-6-18(22)32-19/h3-9,12-14H,1-2,10-11H2,(H2,27,28,32);3-12,25H,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-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea has a molecular weight of 3201.94 g/mol, XLogP of 29.50, 32 rotatable bonds, 13 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 158642446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).