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-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea

C106H75Cl5F8N16O23S12 — CID 159571125

IUPAC1-(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-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea
SMILESCCNc1ccc2c(=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(-n2ccc3ccc(C(F)(F)F)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H18ClFN4O4S2.C21H12ClF4N3O4S2.C21H15ClFN3O6S3.C21H15ClFN3O5S2.C21H15ClFN3O4S3/c1-2-25-14-3-5-16-13(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/h3-12,25H,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)
InChIKeyMHVHPNWWGHOUKK-UHFFFAOYSA-N
MW2654.91 g/mol
LogP24.54
Rot. Bonds27

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-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-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea (PubChem CID 159571125) has the molecular formula C106H75Cl5F8N16O23S12 and a molecular weight of 2654.91 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-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(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-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea
PubChem CID159571125
Molecular FormulaC106H75Cl5F8N16O23S12
Molecular Weight2654.91 g/mol
Exact Mass2650.02
IUPAC Name1-(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-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea
SMILESCCNc1ccc2c(=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(-n2ccc3ccc(C(F)(F)F)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H18ClFN4O4S2.C21H12ClF4N3O4S2.C21H15ClFN3O6S3.C21H15ClFN3O5S2.C21H15ClFN3O4S3/c1-2-25-14-3-5-16-13(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/h3-12,25H,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)
InChIKeyMHVHPNWWGHOUKK-UHFFFAOYSA-N
XLogP24.54
TPSA526.07 Ų
H-Bond Donors11
H-Bond Acceptors36
Rotatable Bonds27
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002654.91
LogP ≤ 524.54
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1036

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'}

Analyze 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-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea with MolForge

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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-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-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea (CID 159571125) 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-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-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-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(-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-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea?
The InChIKey is MHVHPNWWGHOUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O4S2.C21H12ClF4N3O4S2.C21H15ClFN3O6S3.C21H15ClFN3O5S2.C21H15ClFN3O4S3/c1-2-25-14-3-5-16-13(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/h3-12,25H,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-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-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea has a molecular weight of 2654.91 g/mol, XLogP of 24.54, 27 rotatable bonds, 11 hydrogen bond donors, and 36 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-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 159571125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).