1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea

C101H75Cl5F3N21O23S12 — CID 159854073

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 159854073) has the molecular formula C101H75Cl5F3N21O23S12 and a molecular weight of 2569.90 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea
• PubChem CID: 159854073
• Molecular Formula: C101H75Cl5F3N21O23S12
• Molecular Weight: 2569.90 g/mol
• Exact Mass: 2565.04
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea
• SMILES: CCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)ccc2c1.COOSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.COc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.CSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.O=C(Nc1ccc(-n2ccc3ccc(C(F)(F)F)cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C21H18ClN5O4S2.C20H12ClF3N4O4S2.C20H15ClN4O6S3.C20H15ClN4O5S2.C20H15ClN4O4S3/c1-2-23-14-3-5-16-13(11-14)9-10-27(20(16)28)18-7-4-15(12-24-18)25-21(29)26-33(30,31)19-8-6-17(22)32-19;21-15-4-6-17(33-15)34(31,32)27-19(30)26-13-3-5-16(25-10-13)28-8-7-11-1-2-12(20(22,23)24)9-14(11)18(28)29;1-30-31-33-14-4-2-12-8-9-25(19(26)15(12)10-14)17-6-3-13(11-22-17)23-20(27)24-34(28,29)18-7-5-16(21)32-18;2*1-30-14-4-2-12-8-9-25(19(26)15(12)10-14)17-6-3-13(11-22-17)23-20(27)24-32(28,29)18-7-5-16(21)31-18/h3-12,23H,2H2,1H3,(H2,25,26,29);1-10H,(H2,26,27,30);2-11H,1H3,(H2,23,24,27);2*2-11H,1H3,(H2,23,24,27)
• InChIKey: NQHNGXXTGQXYGF-UHFFFAOYSA-N
• XLogP: 20.82
• TPSA: 590.52 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 41
• Rotatable Bonds: 27
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2569.90
LogP ≤ 5	20.82
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	41

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-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea (CID 159854073) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea.

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

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea is CCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)ccc2c1.COOSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.COc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.CSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.O=C(Nc1ccc(-n2ccc3ccc(C(F)(F)F)cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.

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

The InChIKey is NQHNGXXTGQXYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4S2.C20H12ClF3N4O4S2.C20H15ClN4O6S3.C20H15ClN4O5S2.C20H15ClN4O4S3/c1-2-23-14-3-5-16-13(11-14)9-10-27(20(16)28)18-7-4-15(12-24-18)25-21(29)26-33(30,31)19-8-6-17(22)32-19;21-15-4-6-17(33-15)34(31,32)27-19(30)26-13-3-5-16(25-10-13)28-8-7-11-1-2-12(20(22,23)24)9-14(11)18(28)29;1-30-31-33-14-4-2-12-8-9-25(19(26)15(12)10-14)17-6-3-13(11-22-17)23-20(27)24-34(28,29)18-7-5-16(21)32-18;2*1-30-14-4-2-12-8-9-25(19(26)15(12)10-14)17-6-3-13(11-22-17)23-20(27)24-32(28,29)18-7-5-16(21)31-18/h3-12,23H,2H2,1H3,(H2,25,26,29);1-10H,(H2,26,27,30);2-11H,1H3,(H2,23,24,27);2*2-11H,1H3,(H2,23,24,27).

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 2569.90 g/mol, XLogP of 20.82, 27 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 159854073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).