1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea

C132H107Cl6F3N24O24S13 — CID 162222386

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea (PubChem CID 162222386) has the molecular formula C132H107Cl6F3N24O24S13 and a molecular weight of 3100.03 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea
• PubChem CID: 162222386
• Molecular Formula: C132H107Cl6F3N24O24S13
• Molecular Weight: 3100.03 g/mol
• Exact Mass: 3094.23
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea
• SMILES: C/N=C(\N)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1.CCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1.CN(C)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1.CSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2c1.O=C(Nc1ccc(-n2ccc3cc(NC4CC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCC(F)(F)F)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C23H19ClN4O4S2.C22H16ClF3N4O4S2.C22H18ClN5O4S2.2C22H19ClN4O4S2.C21H16ClN3O4S3/c24-20-9-10-21(33-20)34(31,32)27-23(30)26-16-3-6-18(7-4-16)28-12-11-14-13-17(25-15-1-2-15)5-8-19(14)22(28)29;23-18-7-8-19(35-18)36(33,34)29-21(32)28-14-1-4-16(5-2-14)30-10-9-13-11-15(27-12-22(24,25)26)3-6-17(13)20(30)31;1-25-20(24)14-2-7-17-13(12-14)10-11-28(21(17)29)16-5-3-15(4-6-16)26-22(30)27-34(31,32)19-9-8-18(23)33-19;1-26(2)17-7-8-18-14(13-17)11-12-27(21(18)28)16-5-3-15(4-6-16)24-22(29)25-33(30,31)20-10-9-19(23)32-20;1-2-24-16-5-8-18-14(13-16)11-12-27(21(18)28)17-6-3-15(4-7-17)25-22(29)26-33(30,31)20-10-9-19(23)32-20;1-30-16-7-2-13-10-11-25(20(26)17(13)12-16)15-5-3-14(4-6-15)23-21(27)24-32(28,29)19-9-8-18(22)31-19/h3-13,15,25H,1-2H2,(H2,26,27,30);1-11,27H,12H2,(H2,28,29,32);2-12H,1H3,(H2,24,25)(H2,26,27,30);3-13H,1-2H3,(H2,24,25,29);3-13,24H,2H2,1H3,(H2,25,26,29);2-12H,1H3,(H2,23,24,27)
• InChIKey: ZUHKRSCVOOGNMF-UHFFFAOYSA-N
• XLogP: 27.40
• TPSA: 661.33 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 42
• Rotatable Bonds: 33
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3100.03
LogP ≤ 5	27.40
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea (CID 162222386) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea is C/N=C(\N)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1.CCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1.CN(C)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1.CSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2c1.O=C(Nc1ccc(-n2ccc3cc(NC4CC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCC(F)(F)F)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea?

The InChIKey is ZUHKRSCVOOGNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4S2.C22H16ClF3N4O4S2.C22H18ClN5O4S2.2C22H19ClN4O4S2.C21H16ClN3O4S3/c24-20-9-10-21(33-20)34(31,32)27-23(30)26-16-3-6-18(7-4-16)28-12-11-14-13-17(25-15-1-2-15)5-8-19(14)22(28)29;23-18-7-8-19(35-18)36(33,34)29-21(32)28-14-1-4-16(5-2-14)30-10-9-13-11-15(27-12-22(24,25)26)3-6-17(13)20(30)31;1-25-20(24)14-2-7-17-13(12-14)10-11-28(21(17)29)16-5-3-15(4-6-16)26-22(30)27-34(31,32)19-9-8-18(23)33-19;1-26(2)17-7-8-18-14(13-17)11-12-27(21(18)28)16-5-3-15(4-6-16)24-22(29)25-33(30,31)20-10-9-19(23)32-20;1-2-24-16-5-8-18-14(13-16)11-12-27(21(18)28)17-6-3-15(4-7-17)25-22(29)26-33(30,31)20-10-9-19(23)32-20;1-30-16-7-2-13-10-11-25(20(26)17(13)12-16)15-5-3-14(4-6-15)23-21(27)24-32(28,29)19-9-8-18(22)31-19/h3-13,15,25H,1-2H2,(H2,26,27,30);1-11,27H,12H2,(H2,28,29,32);2-12H,1H3,(H2,24,25)(H2,26,27,30);3-13H,1-2H3,(H2,24,25,29);3-13,24H,2H2,1H3,(H2,25,26,29);2-12H,1H3,(H2,23,24,27).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea has a molecular weight of 3100.03 g/mol, XLogP of 27.40, 33 rotatable bonds, 16 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 162222386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).