C121H86BrCl6F4N25O27S13 — CID 158719850
1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea (PubChem CID 158719850) has the molecular formula C121H86BrCl6F4N25O27S13 and a molecular weight of 3107.65 g/mol. Its IUPAC name is 1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea.
| Compound Name | 1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea |
|---|---|
| PubChem CID | 158719850 |
| Molecular Formula | C121H86BrCl6F4N25O27S13 |
| Molecular Weight | 3107.65 g/mol |
| Exact Mass | 3100.97 |
| IUPAC Name | 1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea |
| SMILES | COOSc1ccc2ncn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2c1.COc1ccc2ncn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2c1.O=C(Nc1ccc(-n2cnc3cc(N4CCCC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(Br)cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(C(F)(F)F)cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(F)cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1 |
| InChI | InChI=1S/C23H20ClN5O4S2.C20H12ClF3N4O4S2.C20H15ClN4O6S3.C20H15ClN4O5S2.C19H12BrClN4O4S2.C19H12ClFN4O4S2/c24-20-9-10-21(34-20)35(32,33)27-23(31)26-15-3-5-16(6-4-15)29-14-25-19-13-17(28-11-1-2-12-28)7-8-18(19)22(29)30;21-16-7-8-17(33-16)34(31,32)27-19(30)26-12-2-4-13(5-3-12)28-10-25-15-6-1-11(20(22,23)24)9-14(15)18(28)29;1-30-31-33-14-6-7-16-15(10-14)19(26)25(11-22-16)13-4-2-12(3-5-13)23-20(27)24-34(28,29)18-9-8-17(21)32-18;1-30-14-6-7-16-15(10-14)19(26)25(11-22-16)13-4-2-12(3-5-13)23-20(27)24-32(28,29)18-9-8-17(21)31-18;20-11-1-6-15-14(9-11)18(26)25(10-22-15)13-4-2-12(3-5-13)23-19(27)24-31(28,29)17-8-7-16(21)30-17;20-16-7-8-17(30-16)31(28,29)24-19(27)23-12-2-4-13(5-3-12)25-10-22-15-6-1-11(21)9-14(15)18(25)26/h3-10,13-14H,1-2,11-12H2,(H2,26,27,31);1-10H,(H2,26,27,30);2-11H,1H3,(H2,23,24,27);2-11H,1H3,(H2,23,24,27);2*1-10H,(H2,23,24,27) |
| InChIKey | IJTVDWMPMADOFD-UHFFFAOYSA-N |
| XLogP | 24.78 |
| TPSA | 691.89 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 197 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3107.65 |
| LogP ≤ 5 | 24.78 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 47 |
| 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'} |
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