C203H145BrCl12F10N46O43S21 — CID 159746648
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-[4-(6-chloro-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]urea (PubChem CID 159746648) has the molecular formula C203H145BrCl12F10N46O43S21 and a molecular weight of 5285.40 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-[4-(6-chloro-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]urea.
| Compound Name | 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-[4-(6-chloro-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]urea |
|---|---|
| PubChem CID | 159746648 |
| Molecular Formula | C203H145BrCl12F10N46O43S21 |
| Molecular Weight | 5285.40 g/mol |
| Exact Mass | 5274.00 |
| IUPAC Name | 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-[4-(6-chloro-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]urea |
| SMILES | CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)cnc2c1.COc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)cnc2c1.NOOSc1ccc2ncn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1.O=C(Nc1ccc(-n2cnc3cc(Cl)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3cc(N4CCCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3cc(NCCCN4CCCCC4)ccc3c2=O)cc1)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(Cl)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1cnc(-n2cnc3ccc(F)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1 |
| InChI | InChI=1S/C27H29ClN6O4S2.C23H19ClFN5O4S2.C20H15ClFN5O4S2.C20H14ClFN4O5S2.C19H11BrClFN4O4S2.2C19H11Cl2FN4O4S2.C19H13ClFN5O6S3.C19H12ClFN4O4S2.C18H10ClF2N5O4S2/c28-24-11-12-25(39-24)40(37,38)32-27(36)31-19-5-8-21(9-6-19)34-18-30-23-17-20(7-10-22(23)26(34)35)29-13-4-16-33-14-2-1-3-15-33;24-20-7-8-21(35-20)36(33,34)28-23(32)27-14-3-6-19(17(25)11-14)30-13-26-18-12-15(29-9-1-2-10-29)4-5-16(18)22(30)31;1-23-11-2-4-13-15(9-11)24-10-27(19(13)28)16-5-3-12(8-14(16)22)25-20(29)26-33(30,31)18-7-6-17(21)32-18;1-31-12-3-4-13-15(9-12)23-10-26(19(13)27)16-5-2-11(8-14(16)22)24-20(28)25-33(29,30)18-7-6-17(21)32-18;2*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;20-10-1-3-12-14(7-10)23-9-26(18(12)27)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(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;20-16-7-8-17(30-16)31(28,29)24-19(27)23-11-5-6-15(13(21)9-11)25-10-22-14-4-2-1-3-12(14)18(25)26;19-14-3-4-15(31-14)32(29,30)25-18(28)24-10-6-12(21)16(22-7-10)26-8-23-13-2-1-9(20)5-11(13)17(26)27/h5-12,17-18,29H,1-4,13-16H2,(H2,31,32,36);3-8,11-13H,1-2,9-10H2,(H2,27,28,32);2-10,23H,1H3,(H2,25,26,29);2-10H,1H3,(H2,24,25,28);3*1-9H,(H2,24,25,28);1-9H,22H2,(H2,24,25,28);1-10H,(H2,23,24,27);1-8H,(H2,24,25,28) |
| InChIKey | NDCSVWSHFAUEOW-UHFFFAOYSA-N |
| XLogP | 40.73 |
| TPSA | 1198.74 Ų |
| H-Bond Donors | 23 |
| H-Bond Acceptors | 80 |
| Rotatable Bonds | 51 |
| Heavy Atoms | 336 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5285.40 |
| LogP ≤ 5 | 40.73 |
| H-Bond Donors ≤ 5 | 23 |
| H-Bond Acceptors ≤ 10 | 80 |