1-[6-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-chloro-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea

C119H82BrCl7F4N26O26S13 — CID 157106083

About 1-[6-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-chloro-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea

1-[6-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-chloro-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 157106083) has the molecular formula C119H82BrCl7F4N26O26S13 and a molecular weight of 3113.06 g/mol. Its IUPAC name is 1-[6-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-chloro-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[6-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-chloro-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea
• PubChem CID: 157106083
• Molecular Formula: C119H82BrCl7F4N26O26S13
• Molecular Weight: 3113.06 g/mol
• Exact Mass: 3105.92
• IUPAC Name: 1-[6-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-chloro-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea
• SMILES: NOOSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.O=C(Nc1ccc(-n2ccc3cc(N4CCCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(Br)cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(C(F)(F)F)cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(Cl)cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(F)cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C23H20ClN5O4S2.C20H12ClF3N4O4S2.C19H12BrClN4O4S2.C19H12Cl2N4O4S2.C19H12ClFN4O4S2.C19H14ClN5O6S3/c24-19-6-8-21(34-19)35(32,33)27-23(31)26-16-3-7-20(25-14-16)29-12-9-15-13-17(28-10-1-2-11-28)4-5-18(15)22(29)30;21-15-4-6-17(33-15)34(31,32)27-19(30)26-13-3-5-16(25-10-13)28-8-7-11-1-2-12(20(22,23)24)9-14(11)18(28)29;2*20-12-2-1-11-7-8-25(18(26)14(11)9-12)16-5-3-13(10-22-16)23-19(27)24-31(28,29)17-6-4-15(21)30-17;20-15-4-6-17(30-15)31(28,29)24-19(27)23-13-3-5-16(22-10-13)25-8-7-11-1-2-12(21)9-14(11)18(25)26;20-15-4-6-17(32-15)34(28,29)24-19(27)23-12-2-5-16(22-10-12)25-8-7-11-1-3-13(33-31-30-21)9-14(11)18(25)26/h3-9,12-14H,1-2,10-11H2,(H2,26,27,31);1-10H,(H2,26,27,30);3*1-10H,(H2,23,24,27);1-10H,21H2,(H2,23,24,27)
• InChIKey: AGHVNGRMKRWNKR-UHFFFAOYSA-N
• XLogP: 24.67
• TPSA: 708.68 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 47
• Rotatable Bonds: 28
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3113.06
LogP ≤ 5	24.67
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-chloro-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea?

The IUPAC name of 1-[6-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-chloro-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea (CID 157106083) is 1-[6-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-chloro-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-[6-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-chloro-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-[6-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-chloro-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea is NOOSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.O=C(Nc1ccc(-n2ccc3cc(N4CCCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(Br)cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(C(F)(F)F)cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(Cl)cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(F)cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-[6-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-chloro-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea?

The InChIKey is AGHVNGRMKRWNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O4S2.C20H12ClF3N4O4S2.C19H12BrClN4O4S2.C19H12Cl2N4O4S2.C19H12ClFN4O4S2.C19H14ClN5O6S3/c24-19-6-8-21(34-19)35(32,33)27-23(31)26-16-3-7-20(25-14-16)29-12-9-15-13-17(28-10-1-2-11-28)4-5-18(15)22(29)30;21-15-4-6-17(33-15)34(31,32)27-19(30)26-13-3-5-16(25-10-13)28-8-7-11-1-2-12(20(22,23)24)9-14(11)18(28)29;2*20-12-2-1-11-7-8-25(18(26)14(11)9-12)16-5-3-13(10-22-16)23-19(27)24-31(28,29)17-6-4-15(21)30-17;20-15-4-6-17(30-15)31(28,29)24-19(27)23-13-3-5-16(22-10-13)25-8-7-11-1-2-12(21)9-14(11)18(25)26;20-15-4-6-17(32-15)34(28,29)24-19(27)23-12-2-5-16(22-10-12)25-8-7-11-1-3-13(33-31-30-21)9-14(11)18(25)26/h3-9,12-14H,1-2,10-11H2,(H2,26,27,31);1-10H,(H2,26,27,30);3*1-10H,(H2,23,24,27);1-10H,21H2,(H2,23,24,27).

What are the key properties of 1-[6-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-chloro-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea?

1-[6-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-chloro-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 3113.06 g/mol, XLogP of 24.67, 28 rotatable bonds, 13 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-bromo-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(7-chloro-1-oxoisoquinolin-2-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-fluoro-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 157106083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).