7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(methylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(ethylamino)isoquinolin-1-one;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-3-methyl-1,1-dioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-9-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N'-methyl-1-oxoisoquinoline-6-carboximidamide

C120H93Cl6F5N12O22S11 — CID 157193852

About 7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(methylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(ethylamino)isoquinolin-1-one;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-3-methyl-1,1-dioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-9-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N'-methyl-1-oxoisoquinoline-6-carboximidamide

7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(methylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(ethylamino)isoquinolin-1-one;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-3-methyl-1,1-dioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-9-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N'-methyl-1-oxoisoquinoline-6-carboximidamide (PubChem CID 157193852) has the molecular formula C120H93Cl6F5N12O22S11 and a molecular weight of 2715.57 g/mol. Its IUPAC name is 7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(methylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(ethylamino)isoquinolin-1-one;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-3-methyl-1,1-dioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-9-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N'-methyl-1-oxoisoquinoline-6-carboximidamide.

Molecular Properties

• Compound Name: 7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(methylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(ethylamino)isoquinolin-1-one;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-3-methyl-1,1-dioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-9-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N'-methyl-1-oxoisoquinoline-6-carboximidamide
• PubChem CID: 157193852
• Molecular Formula: C120H93Cl6F5N12O22S11
• Molecular Weight: 2715.57 g/mol
• Exact Mass: 2710.15
• IUPAC Name: 7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(methylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(ethylamino)isoquinolin-1-one;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-3-methyl-1,1-dioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-9-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N'-methyl-1-oxoisoquinoline-6-carboximidamide
• SMILES: C/N=C(\N)c1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)ccc2c1.CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(CC(=O)CS(=O)(=O)c5ccc(Cl)s5)cc4F)ccc3cc2N1.CCNc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)ccc2c1.CNc1cc2ccn(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2cc1Cl.O=C(Cc1ccc(-n2ccc3cc(NC4CC4)ccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C25H20ClFN2O4S2.C24H17ClFN3O6S3.C24H19ClFN3O4S2.C24H20ClFN2O4S2.C23H17Cl2FN2O4S2/c26-23-7-8-24(34-23)35(32,33)14-19(30)11-15-1-6-22(21(27)12-15)29-10-9-16-13-18(28-17-2-3-17)4-5-20(16)25(29)31;1-13-27-19-10-15-6-7-29(24(31)17(15)11-21(19)38(34,35)28-13)20-3-2-14(9-18(20)26)8-16(30)12-37(32,33)23-5-4-22(25)36-23;1-28-23(27)16-3-4-18-15(12-16)8-9-29(24(18)31)20-5-2-14(11-19(20)26)10-17(30)13-35(32,33)22-7-6-21(25)34-22;1-2-27-17-4-5-19-16(13-17)9-10-28(24(19)30)21-6-3-15(12-20(21)26)11-18(29)14-34(31,32)23-8-7-22(25)33-23;1-27-19-10-14-6-7-28(23(30)16(14)11-17(19)24)20-3-2-13(9-18(20)26)8-15(29)12-34(31,32)22-5-4-21(25)33-22/h1,4-10,12-13,17,28H,2-3,11,14H2;2-7,9-11H,8,12H2,1H3,(H,27,28);2-9,11-12H,10,13H2,1H3,(H2,27,28);3-10,12-13,27H,2,11,14H2,1H3;2-7,9-11,27H,8,12H2,1H3
• InChIKey: APZYIVKZUSISKS-UHFFFAOYSA-N
• XLogP: 22.72
• TPSA: 499.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 36
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2715.57
LogP ≤ 5	22.72
H-Bond Donors ≤ 5	5
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 7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(methylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(ethylamino)isoquinolin-1-one;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-3-methyl-1,1-dioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-9-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N'-methyl-1-oxoisoquinoline-6-carboximidamide?

The IUPAC name of 7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(methylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(ethylamino)isoquinolin-1-one;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-3-methyl-1,1-dioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-9-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N'-methyl-1-oxoisoquinoline-6-carboximidamide (CID 157193852) is 7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(methylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(ethylamino)isoquinolin-1-one;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-3-methyl-1,1-dioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-9-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N'-methyl-1-oxoisoquinoline-6-carboximidamide.

What is the SMILES notation for 7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(methylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(ethylamino)isoquinolin-1-one;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-3-methyl-1,1-dioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-9-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N'-methyl-1-oxoisoquinoline-6-carboximidamide?

The canonical SMILES for 7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(methylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(ethylamino)isoquinolin-1-one;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-3-methyl-1,1-dioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-9-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N'-methyl-1-oxoisoquinoline-6-carboximidamide is C/N=C(\N)c1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)ccc2c1.CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(CC(=O)CS(=O)(=O)c5ccc(Cl)s5)cc4F)ccc3cc2N1.CCNc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)ccc2c1.CNc1cc2ccn(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2cc1Cl.O=C(Cc1ccc(-n2ccc3cc(NC4CC4)ccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(methylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(ethylamino)isoquinolin-1-one;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-3-methyl-1,1-dioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-9-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N'-methyl-1-oxoisoquinoline-6-carboximidamide?

The InChIKey is APZYIVKZUSISKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O4S2.C24H17ClFN3O6S3.C24H19ClFN3O4S2.C24H20ClFN2O4S2.C23H17Cl2FN2O4S2/c26-23-7-8-24(34-23)35(32,33)14-19(30)11-15-1-6-22(21(27)12-15)29-10-9-16-13-18(28-17-2-3-17)4-5-20(16)25(29)31;1-13-27-19-10-15-6-7-29(24(31)17(15)11-21(19)38(34,35)28-13)20-3-2-14(9-18(20)26)8-16(30)12-37(32,33)23-5-4-22(25)36-23;1-28-23(27)16-3-4-18-15(12-16)8-9-29(24(18)31)20-5-2-14(11-19(20)26)10-17(30)13-35(32,33)22-7-6-21(25)34-22;1-2-27-17-4-5-19-16(13-17)9-10-28(24(19)30)21-6-3-15(12-20(21)26)11-18(29)14-34(31,32)23-8-7-22(25)33-23;1-27-19-10-14-6-7-28(23(30)16(14)11-17(19)24)20-3-2-13(9-18(20)26)8-15(29)12-34(31,32)22-5-4-21(25)33-22/h1,4-10,12-13,17,28H,2-3,11,14H2;2-7,9-11H,8,12H2,1H3,(H,27,28);2-9,11-12H,10,13H2,1H3,(H2,27,28);3-10,12-13,27H,2,11,14H2,1H3;2-7,9-11,27H,8,12H2,1H3.

What are the key properties of 7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(methylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(ethylamino)isoquinolin-1-one;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-3-methyl-1,1-dioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-9-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N'-methyl-1-oxoisoquinoline-6-carboximidamide?

7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(methylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(ethylamino)isoquinolin-1-one;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-3-methyl-1,1-dioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-9-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N'-methyl-1-oxoisoquinoline-6-carboximidamide has a molecular weight of 2715.57 g/mol, XLogP of 22.72, 36 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(methylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(ethylamino)isoquinolin-1-one;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-3-methyl-1,1-dioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-9-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N'-methyl-1-oxoisoquinoline-6-carboximidamide is sourced from PubChem (CID 157193852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).