7-bromo-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N'-methyl-1,3-dioxo-4H-isoquinoline-6-carboximidamide

C94H74BrCl5N10O22S9 — CID 162249944

About 7-bromo-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N'-methyl-1,3-dioxo-4H-isoquinoline-6-carboximidamide

7-bromo-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N'-methyl-1,3-dioxo-4H-isoquinoline-6-carboximidamide (PubChem CID 162249944) has the molecular formula C94H74BrCl5N10O22S9 and a molecular weight of 2241.45 g/mol. Its IUPAC name is 7-bromo-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N'-methyl-1,3-dioxo-4H-isoquinoline-6-carboximidamide.

Molecular Properties

• Compound Name: 7-bromo-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N'-methyl-1,3-dioxo-4H-isoquinoline-6-carboximidamide
• PubChem CID: 162249944
• Molecular Formula: C94H74BrCl5N10O22S9
• Molecular Weight: 2241.45 g/mol
• Exact Mass: 2236.01
• IUPAC Name: 7-bromo-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N'-methyl-1,3-dioxo-4H-isoquinoline-6-carboximidamide
• SMILES: C/N=C(\N)c1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(Cl)s3)cc1)C2=O.CC1=NS(=O)(=O)c2cc3c(cc2N1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c2ccc(Cl)s2)cc1)C3=O.CNc1cc2c(cc1Br)C(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(Cl)s3)cc1)C(=O)C2.CNc1cc2c(cc1Cl)C(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(Cl)s3)cc1)C(=O)C2
• InChI: InChI=1S/C24H18ClN3O7S3.C24H20ClN3O5S2.C23H18BrClN2O5S2.C23H18Cl2N2O5S2/c1-13-26-19-9-15-10-22(30)28(24(31)18(15)11-20(19)38(34,35)27-13)16-4-2-14(3-5-16)8-17(29)12-37(32,33)23-7-6-21(25)36-23;1-27-23(26)15-4-7-19-16(11-15)12-21(30)28(24(19)31)17-5-2-14(3-6-17)10-18(29)13-35(32,33)22-9-8-20(25)34-22;2*1-26-19-9-14-10-21(29)27(23(30)17(14)11-18(19)24)15-4-2-13(3-5-15)8-16(28)12-34(31,32)22-7-6-20(25)33-22/h2-7,9,11H,8,10,12H2,1H3,(H,26,27);2-9,11H,10,12-13H2,1H3,(H2,26,27);2*2-7,9,11,26H,8,10,12H2,1H3
• InChIKey: ZXVUJPQAOKVJBX-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 475.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2241.45
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N'-methyl-1,3-dioxo-4H-isoquinoline-6-carboximidamide?

The IUPAC name of 7-bromo-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N'-methyl-1,3-dioxo-4H-isoquinoline-6-carboximidamide (CID 162249944) is 7-bromo-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N'-methyl-1,3-dioxo-4H-isoquinoline-6-carboximidamide.

What is the SMILES notation for 7-bromo-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N'-methyl-1,3-dioxo-4H-isoquinoline-6-carboximidamide?

The canonical SMILES for 7-bromo-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N'-methyl-1,3-dioxo-4H-isoquinoline-6-carboximidamide is C/N=C(\N)c1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(Cl)s3)cc1)C2=O.CC1=NS(=O)(=O)c2cc3c(cc2N1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c2ccc(Cl)s2)cc1)C3=O.CNc1cc2c(cc1Br)C(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(Cl)s3)cc1)C(=O)C2.CNc1cc2c(cc1Cl)C(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(Cl)s3)cc1)C(=O)C2.

What is the InChIKey of 7-bromo-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N'-methyl-1,3-dioxo-4H-isoquinoline-6-carboximidamide?

The InChIKey is ZXVUJPQAOKVJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O7S3.C24H20ClN3O5S2.C23H18BrClN2O5S2.C23H18Cl2N2O5S2/c1-13-26-19-9-15-10-22(30)28(24(31)18(15)11-20(19)38(34,35)27-13)16-4-2-14(3-5-16)8-17(29)12-37(32,33)23-7-6-21(25)36-23;1-27-23(26)15-4-7-19-16(11-15)12-21(30)28(24(19)31)17-5-2-14(3-6-17)10-18(29)13-35(32,33)22-9-8-20(25)34-22;2*1-26-19-9-14-10-21(29)27(23(30)17(14)11-18(19)24)15-4-2-13(3-5-15)8-16(28)12-34(31,32)22-7-6-20(25)33-22/h2-7,9,11H,8,10,12H2,1H3,(H,26,27);2-9,11H,10,12-13H2,1H3,(H2,26,27);2*2-7,9,11,26H,8,10,12H2,1H3.

What are the key properties of 7-bromo-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N'-methyl-1,3-dioxo-4H-isoquinoline-6-carboximidamide?

7-bromo-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N'-methyl-1,3-dioxo-4H-isoquinoline-6-carboximidamide has a molecular weight of 2241.45 g/mol, XLogP of 15.23, 27 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N'-methyl-1,3-dioxo-4H-isoquinoline-6-carboximidamide is sourced from PubChem (CID 162249944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).