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

C132H99BrCl6FN14O26S13- — CID 159744042

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

7-bromo-2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-fluoroisoquinolin-1-one;bis(2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylisoquinolin-1-one);2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-ylisoquinolin-1-one (PubChem CID 159744042) has the molecular formula C132H99BrCl6FN14O26S13- and a molecular weight of 3025.81 g/mol. Its IUPAC name is 7-bromo-2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-fluoroisoquinolin-1-one;bis(2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylisoquinolin-1-one);2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-ylisoquinolin-1-one.

Molecular Properties

• Compound Name: 7-bromo-2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-fluoroisoquinolin-1-one;bis(2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylisoquinolin-1-one);2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-ylisoquinolin-1-one
• PubChem CID: 159744042
• Molecular Formula: C132H99BrCl6FN14O26S13-
• Molecular Weight: 3025.81 g/mol
• Exact Mass: 3019.05
• IUPAC Name: 7-bromo-2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-fluoroisoquinolin-1-one;bis(2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylisoquinolin-1-one);2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-ylisoquinolin-1-one
• SMILES: Cc1ccc2ccn(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.Cc1ccc2ccn(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.O=C(Cc1ccc(-n2ccc3cc(N4CCCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2ccc3ccc(Br)cc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2ccc3ccc(F)cc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2ccc3ccc(NS(=O)[O-])cc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C25H22ClN3O4S2.2C22H17ClN2O4S2.C21H14BrClN2O4S2.C21H14ClFN2O4S2.C21H16ClN3O6S3/c26-22-6-8-24(34-22)35(32,33)16-20(30)13-17-3-7-23(27-15-17)29-12-9-18-14-19(28-10-1-2-11-28)4-5-21(18)25(29)31;2*1-14-2-4-16-8-9-25(22(27)18(16)10-14)20-6-3-15(12-24-20)11-17(26)13-31(28,29)21-7-5-19(23)30-21;22-15-3-2-14-7-8-25(21(27)17(14)10-15)19-5-1-13(11-24-19)9-16(26)12-31(28,29)20-6-4-18(23)30-20;22-18-4-6-20(30-18)31(28,29)12-16(26)9-13-1-5-19(24-11-13)25-8-7-14-2-3-15(23)10-17(14)21(25)27;22-18-4-6-20(32-18)34(30,31)12-16(26)9-13-1-5-19(23-11-13)25-8-7-14-2-3-15(24-33(28)29)10-17(14)21(25)27/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;1-8,10-11,24H,9,12H2,(H,28,29)/p-1
• InChIKey: ULTRFDGVMCKPME-UHFFFAOYSA-M
• XLogP: 23.44
• TPSA: 572.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 45
• Rotatable Bonds: 39
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3025.81
LogP ≤ 5	23.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-bromo-2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-fluoroisoquinolin-1-one;bis(2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylisoquinolin-1-one);2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-ylisoquinolin-1-one (CID 159744042) is 7-bromo-2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-fluoroisoquinolin-1-one;bis(2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylisoquinolin-1-one);2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-ylisoquinolin-1-one.

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

The canonical SMILES for 7-bromo-2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-fluoroisoquinolin-1-one;bis(2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylisoquinolin-1-one);2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-ylisoquinolin-1-one is Cc1ccc2ccn(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.Cc1ccc2ccn(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.O=C(Cc1ccc(-n2ccc3cc(N4CCCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2ccc3ccc(Br)cc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2ccc3ccc(F)cc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2ccc3ccc(NS(=O)[O-])cc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.

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

The InChIKey is ULTRFDGVMCKPME-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22ClN3O4S2.2C22H17ClN2O4S2.C21H14BrClN2O4S2.C21H14ClFN2O4S2.C21H16ClN3O6S3/c26-22-6-8-24(34-22)35(32,33)16-20(30)13-17-3-7-23(27-15-17)29-12-9-18-14-19(28-10-1-2-11-28)4-5-21(18)25(29)31;2*1-14-2-4-16-8-9-25(22(27)18(16)10-14)20-6-3-15(12-24-20)11-17(26)13-31(28,29)21-7-5-19(23)30-21;22-15-3-2-14-7-8-25(21(27)17(14)10-15)19-5-1-13(11-24-19)9-16(26)12-31(28,29)20-6-4-18(23)30-20;22-18-4-6-20(30-18)31(28,29)12-16(26)9-13-1-5-19(24-11-13)25-8-7-14-2-3-15(23)10-17(14)21(25)27;22-18-4-6-20(32-18)34(30,31)12-16(26)9-13-1-5-19(23-11-13)25-8-7-14-2-3-15(24-33(28)29)10-17(14)21(25)27/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;1-8,10-11,24H,9,12H2,(H,28,29)/p-1.

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

7-bromo-2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-fluoroisoquinolin-1-one;bis(2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylisoquinolin-1-one);2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-ylisoquinolin-1-one has a molecular weight of 3025.81 g/mol, XLogP of 23.44, 39 rotatable bonds, 1 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-fluoroisoquinolin-1-one;bis(2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylisoquinolin-1-one);2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-ylisoquinolin-1-one is sourced from PubChem (CID 159744042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).