C149H116BrCl7F4N36O31S15 — CID 158221045
1-[6-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methoxy-2-methyl-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-6-(2,4,6-trimethylphenyl)quinazolin-3-yl]-3-pyridinyl]urea (PubChem CID 158221045) has the molecular formula C149H116BrCl7F4N36O31S15 and a molecular weight of 3791.86 g/mol. Its IUPAC name is 1-[6-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methoxy-2-methyl-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-6-(2,4,6-trimethylphenyl)quinazolin-3-yl]-3-pyridinyl]urea.
| Compound Name | 1-[6-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methoxy-2-methyl-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-6-(2,4,6-trimethylphenyl)quinazolin-3-yl]-3-pyridinyl]urea |
|---|---|
| PubChem CID | 158221045 |
| Molecular Formula | C149H116BrCl7F4N36O31S15 |
| Molecular Weight | 3791.86 g/mol |
| Exact Mass | 3784.14 |
| IUPAC Name | 1-[6-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methoxy-2-methyl-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-6-(2,4,6-trimethylphenyl)quinazolin-3-yl]-3-pyridinyl]urea |
| SMILES | COOSc1ccc2nc(C)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.COc1ccc2nc(C)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.Cc1cc(C)c(-c2ccc3nc(C)n(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cn4)c(=O)c3c2)c(C)c1.Cc1nc2cc(N3CCCC3)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cn1.Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cn1.Cc1nc2ccc(C(F)(F)F)cc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cn1.Cc1nc2ccc(F)cc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cn1 |
| InChI | InChI=1S/C28H24ClN5O4S2.C23H21ClN6O4S2.C20H13ClF3N5O4S2.C20H16ClN5O6S3.C20H16ClN5O5S2.C19H13BrClN5O4S2.C19H13ClFN5O4S2/c1-15-11-16(2)26(17(3)12-15)19-5-7-22-21(13-19)27(35)34(18(4)31-22)24-9-6-20(14-30-24)32-28(36)33-40(37,38)25-10-8-23(29)39-25;1-14-26-18-12-16(29-10-2-3-11-29)5-6-17(18)22(31)30(14)20-8-4-15(13-25-20)27-23(32)28-36(33,34)21-9-7-19(24)35-21;1-10-26-14-4-2-11(20(22,23)24)8-13(14)18(30)29(10)16-6-3-12(9-25-16)27-19(31)28-35(32,33)17-7-5-15(21)34-17;1-11-23-15-5-4-13(34-32-31-2)9-14(15)19(27)26(11)17-7-3-12(10-22-17)24-20(28)25-35(29,30)18-8-6-16(21)33-18;1-11-23-15-5-4-13(31-2)9-14(15)19(27)26(11)17-7-3-12(10-22-17)24-20(28)25-33(29,30)18-8-6-16(21)32-18;1-10-23-14-4-2-11(20)8-13(14)18(27)26(10)16-6-3-12(9-22-16)24-19(28)25-32(29,30)17-7-5-15(21)31-17;1-10-23-14-4-2-11(21)8-13(14)18(27)26(10)16-6-3-12(9-22-16)24-19(28)25-32(29,30)17-7-5-15(20)31-17/h5-14H,1-4H3,(H2,32,33,36);4-9,12-13H,2-3,10-11H2,1H3,(H2,27,28,32);2-9H,1H3,(H2,27,28,31);3-10H,1-2H3,(H2,24,25,28);3-10H,1-2H3,(H2,24,25,28);2*2-9H,1H3,(H2,24,25,28) |
| InChIKey | GDFZTZBHZAGHBF-UHFFFAOYSA-N |
| XLogP | 28.91 |
| TPSA | 892.28 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 61 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 243 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3791.86 |
| LogP ≤ 5 | 28.91 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 61 |
| 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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