1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea — IUPAC name, SMILES, InChIKey & properties

Name: 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea

1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea (PubChem CID 158087106) has the molecular formula C105H75BrCl5F4N17O22S11 and a molecular weight of 2612.75 g/mol. Its IUPAC name is 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea.

Molecular Properties

Compound Name	1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea
PubChem CID	158087106
Molecular Formula	C105H75BrCl5F4N17O22S11
Molecular Weight	2612.75 g/mol
Exact Mass	2606.98
IUPAC Name	1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea
SMILES	NOOSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2c1.O=C(Nc1ccc(-n2ccc3cc(N4CCCC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(Br)cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(C(F)(F)F)cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(F)cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChI	InChI=1S/C24H21ClN4O4S2.C21H13ClF3N3O4S2.C20H13BrClN3O4S2.C20H13ClFN3O4S2.C20H15ClN4O6S3/c25-21-9-10-22(34-21)35(32,33)27-24(31)26-17-3-5-18(6-4-17)29-14-11-16-15-19(28-12-1-2-13-28)7-8-20(16)23(29)30;22-17-7-8-18(33-17)34(31,32)27-20(30)26-14-3-5-15(6-4-14)28-10-9-12-1-2-13(21(23,24)25)11-16(12)19(28)29;21-13-2-1-12-9-10-25(19(26)16(12)11-13)15-5-3-14(4-6-15)23-20(27)24-31(28,29)18-8-7-17(22)30-18;21-17-7-8-18(30-17)31(28,29)24-20(27)23-14-3-5-15(6-4-14)25-10-9-12-1-2-13(22)11-16(12)19(25)26;21-17-7-8-18(32-17)34(28,29)24-20(27)23-13-2-4-14(5-3-13)25-10-9-12-1-6-15(33-31-30-22)11-16(12)19(25)26/h3-11,14-15H,1-2,12-13H2,(H2,26,27,31);1-11H,(H2,26,27,30);2*1-11H,(H2,23,24,27);1-11H,22H2,(H2,23,24,27)
InChIKey	FNQKGUSHAAQDCE-UHFFFAOYSA-N
XLogP	23.43
TPSA	534.07 Å²
H-Bond Donors	11
H-Bond Acceptors	35
Rotatable Bonds	24
Heavy Atoms	165
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2612.75
LogP ≤ 5	23.43
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

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'}

Analyze 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea?

The IUPAC name of 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea (CID 158087106) is 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea.

What is the SMILES notation for 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea?

The canonical SMILES for 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea is NOOSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2c1.O=C(Nc1ccc(-n2ccc3cc(N4CCCC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(Br)cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(C(F)(F)F)cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(F)cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea?

The InChIKey is FNQKGUSHAAQDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4S2.C21H13ClF3N3O4S2.C20H13BrClN3O4S2.C20H13ClFN3O4S2.C20H15ClN4O6S3/c25-21-9-10-22(34-21)35(32,33)27-24(31)26-17-3-5-18(6-4-17)29-14-11-16-15-19(28-12-1-2-13-28)7-8-20(16)23(29)30;22-17-7-8-18(33-17)34(31,32)27-20(30)26-14-3-5-15(6-4-14)28-10-9-12-1-2-13(21(23,24)25)11-16(12)19(28)29;21-13-2-1-12-9-10-25(19(26)16(12)11-13)15-5-3-14(4-6-15)23-20(27)24-31(28,29)18-8-7-17(22)30-18;21-17-7-8-18(30-17)31(28,29)24-20(27)23-14-3-5-15(6-4-14)25-10-9-12-1-2-13(22)11-16(12)19(25)26;21-17-7-8-18(32-17)34(28,29)24-20(27)23-13-2-4-14(5-3-13)25-10-9-12-1-6-15(33-31-30-22)11-16(12)19(25)26/h3-11,14-15H,1-2,12-13H2,(H2,26,27,31);1-11H,(H2,26,27,30);2*1-11H,(H2,23,24,27);1-11H,22H2,(H2,23,24,27).

What are the key properties of 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea?

Where does this data come from?

All data for 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 158087106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).