1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea

C108H77BrCl6F8N22O22S11 — CID 159760067

About 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea

1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea (PubChem CID 159760067) has the molecular formula C108H77BrCl6F8N22O22S11 and a molecular weight of 2832.28 g/mol. Its IUPAC name is 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea
• PubChem CID: 159760067
• Molecular Formula: C108H77BrCl6F8N22O22S11
• Molecular Weight: 2832.28 g/mol
• Exact Mass: 2825.97
• IUPAC Name: 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-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)cc3F)ccc2c1.CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cc4F)ccc3cc2N1.CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2cc1Br.CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2cc1Cl.O=C(Nc1ccc(-n2ccc3cc(NCC(F)(F)F)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C22H15ClF4N4O4S2.C22H15ClFN5O6S3.C22H17ClFN5O4S2.C21H15BrClFN4O4S2.C21H15Cl2FN4O4S2/c23-18-5-6-19(36-18)37(34,35)30-21(33)29-14-2-4-17(16(24)10-14)31-8-7-12-9-13(28-11-22(25,26)27)1-3-15(12)20(31)32;1-11-25-16-8-12-6-7-29(21(30)14(12)10-18(16)37(32,33)27-11)17-3-2-13(9-15(17)24)26-22(31)28-38(34,35)20-5-4-19(23)36-20;1-26-20(25)13-2-4-15-12(10-13)8-9-29(21(15)30)17-5-3-14(11-16(17)24)27-22(31)28-35(32,33)19-7-6-18(23)34-19;2*1-25-16-8-11-6-7-28(20(29)13(11)10-14(16)22)17-3-2-12(9-15(17)24)26-21(30)27-34(31,32)19-5-4-18(23)33-19/h1-10,28H,11H2,(H2,29,30,33);2-10H,1H3,(H,25,27)(H2,26,28,31);2-11H,1H3,(H2,25,26)(H2,27,28,31);2*2-10,25H,1H3,(H2,26,27,30)
• InChIKey: NETLTEBBUCDYJE-UHFFFAOYSA-N
• XLogP: 23.12
• TPSA: 619.35 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 37
• Rotatable Bonds: 25
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2832.28
LogP ≤ 5	23.12
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	37

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-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea?

The IUPAC name of 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea (CID 159760067) is 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea.

What is the SMILES notation for 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea?

The canonical SMILES for 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-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)cc3F)ccc2c1.CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cc4F)ccc3cc2N1.CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2cc1Br.CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2cc1Cl.O=C(Nc1ccc(-n2ccc3cc(NCC(F)(F)F)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea?

The InChIKey is NETLTEBBUCDYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N4O4S2.C22H15ClFN5O6S3.C22H17ClFN5O4S2.C21H15BrClFN4O4S2.C21H15Cl2FN4O4S2/c23-18-5-6-19(36-18)37(34,35)30-21(33)29-14-2-4-17(16(24)10-14)31-8-7-12-9-13(28-11-22(25,26)27)1-3-15(12)20(31)32;1-11-25-16-8-12-6-7-29(21(30)14(12)10-18(16)37(32,33)27-11)17-3-2-13(9-15(17)24)26-22(31)28-38(34,35)20-5-4-19(23)36-20;1-26-20(25)13-2-4-15-12(10-13)8-9-29(21(15)30)17-5-3-14(11-16(17)24)27-22(31)28-35(32,33)19-7-6-18(23)34-19;2*1-25-16-8-11-6-7-28(20(29)13(11)10-14(16)22)17-3-2-12(9-15(17)24)26-21(30)27-34(31,32)19-5-4-18(23)33-19/h1-10,28H,11H2,(H2,29,30,33);2-10H,1H3,(H,25,27)(H2,26,28,31);2-11H,1H3,(H2,25,26)(H2,27,28,31);2*2-10,25H,1H3,(H2,26,27,30).

What are the key properties of 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea?

1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea has a molecular weight of 2832.28 g/mol, XLogP of 23.12, 25 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 159760067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).