1-[6-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(6-bromo-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea

C95H65BrCl5F4N27O22S11 — CID 160648298

About 1-[6-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(6-bromo-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea

1-[6-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(6-bromo-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea (PubChem CID 160648298) has the molecular formula C95H65BrCl5F4N27O22S11 and a molecular weight of 2622.63 g/mol. Its IUPAC name is 1-[6-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(6-bromo-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[6-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(6-bromo-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea
• PubChem CID: 160648298
• Molecular Formula: C95H65BrCl5F4N27O22S11
• Molecular Weight: 2622.63 g/mol
• Exact Mass: 2616.93
• IUPAC Name: 1-[6-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(6-bromo-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea
• SMILES: NOOSc1ccc2ncn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.O=C(Nc1ccc(-n2cnc3cc(N4CCCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(Br)cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(C(F)(F)F)cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(F)cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C22H19ClN6O4S2.C19H11ClF3N5O4S2.C18H11BrClN5O4S2.C18H11ClFN5O4S2.C18H13ClN6O6S3/c23-18-6-8-20(34-18)35(32,33)27-22(31)26-14-3-7-19(24-12-14)29-13-25-17-11-15(28-9-1-2-10-28)4-5-16(17)21(29)30;20-14-4-6-16(33-14)34(31,32)27-18(30)26-11-2-5-15(24-8-11)28-9-25-13-3-1-10(19(21,22)23)7-12(13)17(28)29;19-10-1-3-13-12(7-10)17(26)25(9-22-13)15-5-2-11(8-21-15)23-18(27)24-31(28,29)16-6-4-14(20)30-16;19-14-4-6-16(30-14)31(28,29)24-18(27)23-11-2-5-15(21-8-11)25-9-22-13-3-1-10(20)7-12(13)17(25)26;19-14-4-6-16(32-14)34(28,29)24-18(27)23-10-1-5-15(21-8-10)25-9-22-13-3-2-11(33-31-30-20)7-12(13)17(25)26/h3-8,11-13H,1-2,9-10H2,(H2,26,27,31);1-9H,(H2,26,27,30);2*1-9H,(H2,23,24,27);1-9H,20H2,(H2,23,24,27)
• InChIKey: RKBUAVZFZAOQRR-UHFFFAOYSA-N
• XLogP: 17.38
• TPSA: 662.97 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 45
• Rotatable Bonds: 24
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2622.63
LogP ≤ 5	17.38
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	45

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-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(6-bromo-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea?

The IUPAC name of 1-[6-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(6-bromo-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea (CID 160648298) is 1-[6-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(6-bromo-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-[6-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(6-bromo-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-[6-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(6-bromo-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea is NOOSc1ccc2ncn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.O=C(Nc1ccc(-n2cnc3cc(N4CCCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(Br)cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(C(F)(F)F)cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(F)cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-[6-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(6-bromo-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea?

The InChIKey is RKBUAVZFZAOQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O4S2.C19H11ClF3N5O4S2.C18H11BrClN5O4S2.C18H11ClFN5O4S2.C18H13ClN6O6S3/c23-18-6-8-20(34-18)35(32,33)27-22(31)26-14-3-7-19(24-12-14)29-13-25-17-11-15(28-9-1-2-10-28)4-5-16(17)21(29)30;20-14-4-6-16(33-14)34(31,32)27-18(30)26-11-2-5-15(24-8-11)28-9-25-13-3-1-10(19(21,22)23)7-12(13)17(28)29;19-10-1-3-13-12(7-10)17(26)25(9-22-13)15-5-2-11(8-21-15)23-18(27)24-31(28,29)16-6-4-14(20)30-16;19-14-4-6-16(30-14)31(28,29)24-18(27)23-11-2-5-15(21-8-11)25-9-22-13-3-1-10(20)7-12(13)17(25)26;19-14-4-6-16(32-14)34(28,29)24-18(27)23-10-1-5-15(21-8-10)25-9-22-13-3-2-11(33-31-30-20)7-12(13)17(25)26/h3-8,11-13H,1-2,9-10H2,(H2,26,27,31);1-9H,(H2,26,27,30);2*1-9H,(H2,23,24,27);1-9H,20H2,(H2,23,24,27).

What are the key properties of 1-[6-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(6-bromo-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea?

1-[6-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(6-bromo-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea has a molecular weight of 2622.63 g/mol, XLogP of 17.38, 24 rotatable bonds, 11 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[6-(6-bromo-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea is sourced from PubChem (CID 160648298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).