1-[6-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea

C100H70BrCl5F4N22O27S11 — CID 158609257

About 1-[6-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea

1-[6-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea (PubChem CID 158609257) has the molecular formula C100H70BrCl5F4N22O27S11 and a molecular weight of 2697.68 g/mol. Its IUPAC name is 1-[6-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[6-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea
• PubChem CID: 158609257
• Molecular Formula: C100H70BrCl5F4N22O27S11
• Molecular Weight: 2697.68 g/mol
• Exact Mass: 2691.93
• IUPAC Name: 1-[6-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea
• SMILES: NOOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cn1)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(Br)cc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(F)cc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C23H20ClN5O5S2.C20H12ClF3N4O5S2.C19H12BrClN4O5S2.C19H12ClFN4O5S2.C19H14ClN5O7S3/c24-18-6-8-21(35-18)36(33,34)27-23(32)26-15-3-7-19(25-13-15)29-20(30)12-14-11-16(28-9-1-2-10-28)4-5-17(14)22(29)31;21-14-4-6-17(34-14)35(32,33)27-19(31)26-12-3-5-15(25-9-12)28-16(29)7-10-1-2-11(20(22,23)24)8-13(10)18(28)30;20-11-2-1-10-7-16(26)25(18(27)13(10)8-11)15-5-3-12(9-22-15)23-19(28)24-32(29,30)17-6-4-14(21)31-17;20-14-4-6-17(31-14)32(29,30)24-19(28)23-12-3-5-15(22-9-12)25-16(26)7-10-1-2-11(21)8-13(10)18(25)27;20-14-4-6-17(33-14)35(29,30)24-19(28)23-11-2-5-15(22-9-11)25-16(26)7-10-1-3-12(34-32-31-21)8-13(10)18(25)27/h3-8,11,13H,1-2,9-10,12H2,(H2,26,27,32);1-6,8-9H,7H2,(H2,26,27,31);2*1-6,8-9H,7H2,(H2,23,24,28);1-6,8-9H,7,21H2,(H2,23,24,28)
• InChIKey: HWPWQNYDCSUGKS-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 675.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 40
• Rotatable Bonds: 24
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2697.68
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea?

The IUPAC name of 1-[6-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea (CID 158609257) is 1-[6-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea.

What is the SMILES notation for 1-[6-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea?

The canonical SMILES for 1-[6-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea is NOOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cn1)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(Br)cc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(F)cc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-[6-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea?

The InChIKey is HWPWQNYDCSUGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O5S2.C20H12ClF3N4O5S2.C19H12BrClN4O5S2.C19H12ClFN4O5S2.C19H14ClN5O7S3/c24-18-6-8-21(35-18)36(33,34)27-23(32)26-15-3-7-19(25-13-15)29-20(30)12-14-11-16(28-9-1-2-10-28)4-5-17(14)22(29)31;21-14-4-6-17(34-14)35(32,33)27-19(31)26-12-3-5-15(25-9-12)28-16(29)7-10-1-2-11(20(22,23)24)8-13(10)18(28)30;20-11-2-1-10-7-16(26)25(18(27)13(10)8-11)15-5-3-12(9-22-15)23-19(28)24-32(29,30)17-6-4-14(21)31-17;20-14-4-6-17(31-14)32(29,30)24-19(28)23-12-3-5-15(22-9-12)25-16(26)7-10-1-2-11(21)8-13(10)18(25)27;20-14-4-6-17(33-14)35(29,30)24-19(28)23-11-2-5-15(22-9-11)25-16(26)7-10-1-3-12(34-32-31-21)8-13(10)18(25)27/h3-8,11,13H,1-2,9-10,12H2,(H2,26,27,32);1-6,8-9H,7H2,(H2,26,27,31);2*1-6,8-9H,7H2,(H2,23,24,28);1-6,8-9H,7,21H2,(H2,23,24,28).

What are the key properties of 1-[6-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea?

1-[6-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea has a molecular weight of 2697.68 g/mol, XLogP of 17.53, 24 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 158609257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).