C128H105Cl6F3N26O27S14 — CID 158116148
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2-methyl-6-methylsulfanyl-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2-methyl-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea (PubChem CID 158116148) has the molecular formula C128H105Cl6F3N26O27S14 and a molecular weight of 3158.05 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2-methyl-6-methylsulfanyl-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2-methyl-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea.
| Compound Name | 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2-methyl-6-methylsulfanyl-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2-methyl-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea |
|---|---|
| PubChem CID | 158116148 |
| Molecular Formula | C128H105Cl6F3N26O27S14 |
| Molecular Weight | 3158.05 g/mol |
| Exact Mass | 3152.18 |
| IUPAC Name | 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2-methyl-6-methylsulfanyl-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2-methyl-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea |
| SMILES | CCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(C)nc2c1.COOSc1ccc2nc(C)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2c1.COc1ccc2nc(C)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2c1.CSc1ccc2nc(C)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2c1.Cc1nc2cc(N(C)C)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cc1.Cc1nc2ccc(C(F)(F)F)cc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cc1 |
| InChI | InChI=1S/2C22H20ClN5O4S2.C21H14ClF3N4O4S2.C21H17ClN4O6S3.C21H17ClN4O5S2.C21H17ClN4O4S3/c1-13-24-18-12-16(27(2)3)8-9-17(18)21(29)28(13)15-6-4-14(5-7-15)25-22(30)26-34(31,32)20-11-10-19(23)33-20;1-3-24-15-6-9-17-18(12-15)25-13(2)28(21(17)29)16-7-4-14(5-8-16)26-22(30)27-34(31,32)20-11-10-19(23)33-20;1-11-26-16-7-2-12(21(23,24)25)10-15(16)19(30)29(11)14-5-3-13(4-6-14)27-20(31)28-35(32,33)18-9-8-17(22)34-18;1-12-23-17-8-7-15(34-32-31-2)11-16(17)20(27)26(12)14-5-3-13(4-6-14)24-21(28)25-35(29,30)19-10-9-18(22)33-19;2*1-12-23-17-8-7-15(31-2)11-16(17)20(27)26(12)14-5-3-13(4-6-14)24-21(28)25-33(29,30)19-10-9-18(22)32-19/h4-12H,1-3H3,(H2,25,26,30);4-12,24H,3H2,1-2H3,(H2,26,27,30);2-10H,1H3,(H2,27,28,31);3-11H,1-2H3,(H2,24,25,28);2*3-11H,1-2H3,(H2,24,25,28) |
| InChIKey | FRAILKJLKVVXCN-UHFFFAOYSA-N |
| XLogP | 26.35 |
| TPSA | 703.92 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 204 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3158.05 |
| LogP ≤ 5 | 26.35 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 49 |
| 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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