7-bromo-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]isoquinolin-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-fluoroisoquinolin-1-one;bis(2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one);2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-pyrrolidin-1-ylisoquinolin-1-one

C138H99BrCl12FN8O26S13- — CID 159923786

About 7-bromo-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]isoquinolin-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-fluoroisoquinolin-1-one;bis(2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one);2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-pyrrolidin-1-ylisoquinolin-1-one

7-bromo-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]isoquinolin-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-fluoroisoquinolin-1-one;bis(2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one);2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-pyrrolidin-1-ylisoquinolin-1-one (PubChem CID 159923786) has the molecular formula C138H99BrCl12FN8O26S13- and a molecular weight of 3226.55 g/mol. Its IUPAC name is 7-bromo-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]isoquinolin-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-fluoroisoquinolin-1-one;bis(2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one);2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-pyrrolidin-1-ylisoquinolin-1-one.

Molecular Properties

• Compound Name: 7-bromo-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]isoquinolin-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-fluoroisoquinolin-1-one;bis(2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one);2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-pyrrolidin-1-ylisoquinolin-1-one
• PubChem CID: 159923786
• Molecular Formula: C138H99BrCl12FN8O26S13-
• Molecular Weight: 3226.55 g/mol
• Exact Mass: 3216.85
• IUPAC Name: 7-bromo-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]isoquinolin-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-fluoroisoquinolin-1-one;bis(2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one);2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-pyrrolidin-1-ylisoquinolin-1-one
• SMILES: Cc1ccc2ccn(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2c1.Cc1ccc2ccn(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2c1.O=C(Cc1ccc(-n2ccc3cc(N4CCCC4)ccc3c2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2ccc3ccc(Br)cc3c2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2ccc3ccc(F)cc3c2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2ccc3ccc(NS(=O)[O-])cc3c2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C26H22Cl2N2O4S2.2C23H17Cl2NO4S2.C22H14BrCl2NO4S2.C22H14Cl2FNO4S2.C22H16Cl2N2O6S3/c27-22-14-17(13-20(31)16-36(33,34)25-8-7-24(28)35-25)3-6-23(22)30-12-9-18-15-19(29-10-1-2-11-29)4-5-21(18)26(30)32;2*1-14-2-4-16-8-9-26(23(28)18(16)10-14)20-5-3-15(12-19(20)24)11-17(27)13-32(29,30)22-7-6-21(25)31-22;23-15-3-2-14-7-8-26(22(28)17(14)11-15)19-4-1-13(10-18(19)24)9-16(27)12-32(29,30)21-6-5-20(25)31-21;23-18-10-13(9-16(27)12-32(29,30)21-6-5-20(24)31-21)1-4-19(18)26-8-7-14-2-3-15(25)11-17(14)22(26)28;23-18-10-13(9-16(27)12-35(31,32)21-6-5-20(24)33-21)1-4-19(18)26-8-7-14-2-3-15(25-34(29)30)11-17(14)22(26)28/h3-9,12,14-15H,1-2,10-11,13,16H2;2*2-10,12H,11,13H2,1H3;2*1-8,10-11H,9,12H2;1-8,10-11,25H,9,12H2,(H,29,30)/p-1
• InChIKey: HKQCWUXPSPHDEP-UHFFFAOYSA-M
• XLogP: 30.99
• TPSA: 494.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 39
• Rotatable Bonds: 39
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3226.55
LogP ≤ 5	30.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]isoquinolin-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-fluoroisoquinolin-1-one;bis(2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one);2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-pyrrolidin-1-ylisoquinolin-1-one?

The IUPAC name of 7-bromo-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]isoquinolin-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-fluoroisoquinolin-1-one;bis(2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one);2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-pyrrolidin-1-ylisoquinolin-1-one (CID 159923786) is 7-bromo-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]isoquinolin-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-fluoroisoquinolin-1-one;bis(2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one);2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-pyrrolidin-1-ylisoquinolin-1-one.

What is the SMILES notation for 7-bromo-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]isoquinolin-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-fluoroisoquinolin-1-one;bis(2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one);2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-pyrrolidin-1-ylisoquinolin-1-one?

The canonical SMILES for 7-bromo-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]isoquinolin-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-fluoroisoquinolin-1-one;bis(2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one);2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-pyrrolidin-1-ylisoquinolin-1-one is Cc1ccc2ccn(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2c1.Cc1ccc2ccn(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2c1.O=C(Cc1ccc(-n2ccc3cc(N4CCCC4)ccc3c2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2ccc3ccc(Br)cc3c2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2ccc3ccc(F)cc3c2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2ccc3ccc(NS(=O)[O-])cc3c2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 7-bromo-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]isoquinolin-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-fluoroisoquinolin-1-one;bis(2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one);2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-pyrrolidin-1-ylisoquinolin-1-one?

The InChIKey is HKQCWUXPSPHDEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22Cl2N2O4S2.2C23H17Cl2NO4S2.C22H14BrCl2NO4S2.C22H14Cl2FNO4S2.C22H16Cl2N2O6S3/c27-22-14-17(13-20(31)16-36(33,34)25-8-7-24(28)35-25)3-6-23(22)30-12-9-18-15-19(29-10-1-2-11-29)4-5-21(18)26(30)32;2*1-14-2-4-16-8-9-26(23(28)18(16)10-14)20-5-3-15(12-19(20)24)11-17(27)13-32(29,30)22-7-6-21(25)31-22;23-15-3-2-14-7-8-26(22(28)17(14)11-15)19-4-1-13(10-18(19)24)9-16(27)12-32(29,30)21-6-5-20(25)31-21;23-18-10-13(9-16(27)12-32(29,30)21-6-5-20(24)31-21)1-4-19(18)26-8-7-14-2-3-15(25)11-17(14)22(26)28;23-18-10-13(9-16(27)12-35(31,32)21-6-5-20(24)33-21)1-4-19(18)26-8-7-14-2-3-15(25-34(29)30)11-17(14)22(26)28/h3-9,12,14-15H,1-2,10-11,13,16H2;2*2-10,12H,11,13H2,1H3;2*1-8,10-11H,9,12H2;1-8,10-11,25H,9,12H2,(H,29,30)/p-1.

What are the key properties of 7-bromo-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]isoquinolin-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-fluoroisoquinolin-1-one;bis(2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one);2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-pyrrolidin-1-ylisoquinolin-1-one?

7-bromo-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]isoquinolin-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-fluoroisoquinolin-1-one;bis(2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one);2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-pyrrolidin-1-ylisoquinolin-1-one has a molecular weight of 3226.55 g/mol, XLogP of 30.99, 39 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]isoquinolin-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-fluoroisoquinolin-1-one;bis(2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one);2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-pyrrolidin-1-ylisoquinolin-1-one is sourced from PubChem (CID 159923786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).