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

C101H66BrCl5F9N21O22S11 — CID 159709641

IUPAC1-[4-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-bromo-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea
SMILESNOOSc1ccc2ncn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1.O=C(Nc1ccc(-n2cnc3cc(C4CCCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(Br)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(C(F)(F)F)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(F)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C24H20ClFN4O4S2.C20H11ClF4N4O4S2.C19H11BrClFN4O4S2.C19H11ClF2N4O4S2.C19H13ClFN5O6S3/c25-21-9-10-22(35-21)36(33,34)29-24(32)28-16-6-8-20(18(26)12-16)30-13-27-19-11-15(14-3-1-2-4-14)5-7-17(19)23(30)31;21-16-5-6-17(34-16)35(32,33)28-19(31)27-11-2-4-15(13(22)8-11)29-9-26-14-3-1-10(20(23,24)25)7-12(14)18(29)30;20-10-1-3-14-12(7-10)18(27)26(9-23-14)15-4-2-11(8-13(15)22)24-19(28)25-32(29,30)17-6-5-16(21)31-17;20-16-5-6-17(31-16)32(29,30)25-19(28)24-11-2-4-15(13(22)8-11)26-9-23-14-3-1-10(21)7-12(14)18(26)27;20-16-5-6-17(33-16)35(29,30)25-19(28)24-10-1-4-15(13(21)7-10)26-9-23-14-3-2-11(34-32-31-22)8-12(14)18(26)27/h5-14H,1-4H2,(H2,28,29,32);1-9H,(H2,27,28,31);2*1-9H,(H2,24,25,28);1-9H,22H2,(H2,24,25,28)
InChIKeyMYQYHBSMWDBVJI-UHFFFAOYSA-N
MW2706.65 g/mol
LogP22.16
Rot. Bonds24

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

1-[4-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-bromo-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea (PubChem CID 159709641) has the molecular formula C101H66BrCl5F9N21O22S11 and a molecular weight of 2706.65 g/mol. Its IUPAC name is 1-[4-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-bromo-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-bromo-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea
PubChem CID159709641
Molecular FormulaC101H66BrCl5F9N21O22S11
Molecular Weight2706.65 g/mol
Exact Mass2700.91
IUPAC Name1-[4-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-bromo-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea
SMILESNOOSc1ccc2ncn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1.O=C(Nc1ccc(-n2cnc3cc(C4CCCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(Br)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(C(F)(F)F)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(F)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C24H20ClFN4O4S2.C20H11ClF4N4O4S2.C19H11BrClFN4O4S2.C19H11ClF2N4O4S2.C19H13ClFN5O6S3/c25-21-9-10-22(35-21)36(33,34)29-24(32)28-16-6-8-20(18(26)12-16)30-13-27-19-11-15(14-3-1-2-4-14)5-7-17(19)23(30)31;21-16-5-6-17(34-16)35(32,33)28-19(31)27-11-2-4-15(13(22)8-11)29-9-26-14-3-1-10(20(23,24)25)7-12(14)18(29)30;20-10-1-3-14-12(7-10)18(27)26(9-23-14)15-4-2-11(8-13(15)22)24-19(28)25-32(29,30)17-6-5-16(21)31-17;20-16-5-6-17(31-16)32(29,30)25-19(28)24-11-2-4-15(13(22)8-11)26-9-23-14-3-1-10(21)7-12(14)18(26)27;20-16-5-6-17(33-16)35(29,30)25-19(28)24-10-1-4-15(13(21)7-10)26-9-23-14-3-2-11(34-32-31-22)8-12(14)18(26)27/h5-14H,1-4H2,(H2,28,29,32);1-9H,(H2,27,28,31);2*1-9H,(H2,24,25,28);1-9H,22H2,(H2,24,25,28)
InChIKeyMYQYHBSMWDBVJI-UHFFFAOYSA-N
XLogP22.16
TPSA595.28 Ų
H-Bond Donors11
H-Bond Acceptors39
Rotatable Bonds24
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002706.65
LogP ≤ 522.16
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1039

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-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-bromo-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-bromo-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea?
The IUPAC name of 1-[4-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-bromo-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea (CID 159709641) is 1-[4-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-bromo-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea.
What is the SMILES notation for 1-[4-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-bromo-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea?
The canonical SMILES for 1-[4-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-bromo-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea is NOOSc1ccc2ncn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1.O=C(Nc1ccc(-n2cnc3cc(C4CCCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(Br)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(C(F)(F)F)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(F)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-[4-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-bromo-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea?
The InChIKey is MYQYHBSMWDBVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O4S2.C20H11ClF4N4O4S2.C19H11BrClFN4O4S2.C19H11ClF2N4O4S2.C19H13ClFN5O6S3/c25-21-9-10-22(35-21)36(33,34)29-24(32)28-16-6-8-20(18(26)12-16)30-13-27-19-11-15(14-3-1-2-4-14)5-7-17(19)23(30)31;21-16-5-6-17(34-16)35(32,33)28-19(31)27-11-2-4-15(13(22)8-11)29-9-26-14-3-1-10(20(23,24)25)7-12(14)18(29)30;20-10-1-3-14-12(7-10)18(27)26(9-23-14)15-4-2-11(8-13(15)22)24-19(28)25-32(29,30)17-6-5-16(21)31-17;20-16-5-6-17(31-16)32(29,30)25-19(28)24-11-2-4-15(13(22)8-11)26-9-23-14-3-1-10(21)7-12(14)18(26)27;20-16-5-6-17(33-16)35(29,30)25-19(28)24-10-1-4-15(13(21)7-10)26-9-23-14-3-2-11(34-32-31-22)8-12(14)18(26)27/h5-14H,1-4H2,(H2,28,29,32);1-9H,(H2,27,28,31);2*1-9H,(H2,24,25,28);1-9H,22H2,(H2,24,25,28).
What are the key properties of 1-[4-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-bromo-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea?
1-[4-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-bromo-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea has a molecular weight of 2706.65 g/mol, XLogP of 22.16, 24 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-bromo-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 159709641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).