1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1-oxoisoquinolin-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-[6-(N'-methylcarbamimidoyl)-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-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]-3-pyridinyl]urea

C126H101Cl6F3N30O24S13 — CID 158866739

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1-oxoisoquinolin-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-[6-(N'-methylcarbamimidoyl)-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-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1-oxoisoquinolin-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-[6-(N'-methylcarbamimidoyl)-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-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 158866739) has the molecular formula C126H101Cl6F3N30O24S13 and a molecular weight of 3105.96 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1-oxoisoquinolin-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-[6-(N'-methylcarbamimidoyl)-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-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1-oxoisoquinolin-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-[6-(N'-methylcarbamimidoyl)-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-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]-3-pyridinyl]urea
• PubChem CID: 158866739
• Molecular Formula: C126H101Cl6F3N30O24S13
• Molecular Weight: 3105.96 g/mol
• Exact Mass: 3100.21
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1-oxoisoquinolin-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-[6-(N'-methylcarbamimidoyl)-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-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]-3-pyridinyl]urea
• SMILES: C/N=C(\N)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)ccc2c1.CCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)ccc2c1.CN(C)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)ccc2c1.CSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.O=C(Nc1ccc(-n2ccc3cc(NC4CC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCC(F)(F)F)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C22H18ClN5O4S2.C21H15ClF3N5O4S2.C21H17ClN6O4S2.2C21H18ClN5O4S2.C20H15ClN4O4S3/c23-18-6-8-20(33-18)34(31,32)27-22(30)26-16-4-7-19(24-12-16)28-10-9-13-11-15(25-14-1-2-14)3-5-17(13)21(28)29;22-16-4-6-18(35-16)36(33,34)29-20(32)28-14-2-5-17(26-10-14)30-8-7-12-9-13(27-11-21(23,24)25)1-3-15(12)19(30)31;1-24-19(23)13-2-4-15-12(10-13)8-9-28(20(15)29)17-6-3-14(11-25-17)26-21(30)27-34(31,32)18-7-5-16(22)33-18;1-26(2)15-4-5-16-13(11-15)9-10-27(20(16)28)18-7-3-14(12-23-18)24-21(29)25-33(30,31)19-8-6-17(22)32-19;1-2-23-14-3-5-16-13(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;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/h3-12,14,25H,1-2H2,(H2,26,27,30);1-10,27H,11H2,(H2,28,29,32);2-11H,1H3,(H2,23,24)(H2,26,27,30);3-12H,1-2H3,(H2,24,25,29);3-12,23H,2H2,1H3,(H2,25,26,29);2-11H,1H3,(H2,23,24,27)
• InChIKey: JBIGJRUKRCZAEQ-UHFFFAOYSA-N
• XLogP: 23.77
• TPSA: 738.67 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 48
• Rotatable Bonds: 33
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3105.96
LogP ≤ 5	23.77
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	48

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-[6-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1-oxoisoquinolin-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-[6-(N'-methylcarbamimidoyl)-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-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1-oxoisoquinolin-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-[6-(N'-methylcarbamimidoyl)-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-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]-3-pyridinyl]urea (CID 158866739) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1-oxoisoquinolin-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-[6-(N'-methylcarbamimidoyl)-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-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]-3-pyridinyl]urea.

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

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1-oxoisoquinolin-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-[6-(N'-methylcarbamimidoyl)-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-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]-3-pyridinyl]urea is C/N=C(\N)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)ccc2c1.CCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)ccc2c1.CN(C)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)ccc2c1.CSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.O=C(Nc1ccc(-n2ccc3cc(NC4CC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCC(F)(F)F)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.

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

The InChIKey is JBIGJRUKRCZAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O4S2.C21H15ClF3N5O4S2.C21H17ClN6O4S2.2C21H18ClN5O4S2.C20H15ClN4O4S3/c23-18-6-8-20(33-18)34(31,32)27-22(30)26-16-4-7-19(24-12-16)28-10-9-13-11-15(25-14-1-2-14)3-5-17(13)21(28)29;22-16-4-6-18(35-16)36(33,34)29-20(32)28-14-2-5-17(26-10-14)30-8-7-12-9-13(27-11-21(23,24)25)1-3-15(12)19(30)31;1-24-19(23)13-2-4-15-12(10-13)8-9-28(20(15)29)17-6-3-14(11-25-17)26-21(30)27-34(31,32)18-7-5-16(22)33-18;1-26(2)15-4-5-16-13(11-15)9-10-27(20(16)28)18-7-3-14(12-23-18)24-21(29)25-33(30,31)19-8-6-17(22)32-19;1-2-23-14-3-5-16-13(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;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/h3-12,14,25H,1-2H2,(H2,26,27,30);1-10,27H,11H2,(H2,28,29,32);2-11H,1H3,(H2,23,24)(H2,26,27,30);3-12H,1-2H3,(H2,24,25,29);3-12,23H,2H2,1H3,(H2,25,26,29);2-11H,1H3,(H2,23,24,27).

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1-oxoisoquinolin-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-[6-(N'-methylcarbamimidoyl)-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-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 3105.96 g/mol, XLogP of 23.77, 33 rotatable bonds, 16 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1-oxoisoquinolin-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-[6-(N'-methylcarbamimidoyl)-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-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 158866739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).