1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
C136H103Cl10F5N42O36S14 — CID 159310762
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3C)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)nn3)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3cnc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)c(OC)n3)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1
InChIInChI=1S/C21H14Cl2F3N5O5S2.C21H17Cl2N5O5S2.C20H14Cl2FN5O5S2.C19H14ClFN6O5S2.C19H16ClN7O6S2.2C18H14ClN7O5S2/c1-27-9-2-4-11-14(7-9)29-20(34)31(18(11)32)15-5-3-10(6-12(15)21(24,25)26)28-19(33)30-38(35,36)16-8-13(22)17(23)37-16;1-10-7-12(25-20(30)27-35(32,33)17-9-14(22)18(23)34-17)4-6-16(10)28-19(29)13-5-3-11(24-2)8-15(13)26-21(28)31;1-24-9-2-4-11-14(7-9)26-20(31)28(18(11)29)15-5-3-10(6-13(15)23)25-19(30)27-35(32,33)16-8-12(21)17(22)34-16;1-22-9-2-3-11-13(7-9)25-19(30)27(17(11)28)16-12(21)6-10(8-23-16)24-18(29)26-34(31,32)15-5-4-14(20)33-15;1-21-9-3-4-10-11(7-9)24-19(30)27(16(10)28)17-22-8-12(15(25-17)33-2)23-18(29)26-35(31,32)14-6-5-13(20)34-14;1-20-9-2-3-10-11(8-9)21-18(29)26(16(10)27)14-6-5-13(23-24-14)22-17(28)25-33(30,31)15-7-4-12(19)32-15;1-20-9-2-3-10-11(6-9)23-18(29)26(16(10)27)14-8-21-13(7-22-14)24-17(28)25-33(30,31)15-5-4-12(19)32-15/h2-8,27H,1H3,(H,29,34)(H2,28,30,33);3-9,24H,1-2H3,(H,26,31)(H2,25,27,30);2-8,24H,1H3,(H,26,31)(H2,25,27,30);2-8,22H,1H3,(H,25,30)(H2,24,26,29);3-8,21H,1-2H3,(H,24,30)(H2,23,26,29);2-8,20H,1H3,(H,21,29)(H2,22,23,25,28);2-8,20H,1H3,(H,23,29)(H2,21,24,25,28)
InChIKeyLCMXQYHBWABSAD-UHFFFAOYSA-N
MW3800.04 g/mol
LogP19.96
Rot. Bonds36
About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (PubChem CID 159310762) has the molecular formula C136H103Cl10F5N42O36S14 and a molecular weight of 3800.04 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.
Molecular Properties
| Compound Name | 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea |
|---|---|
| PubChem CID | 159310762 |
| Molecular Formula | C136H103Cl10F5N42O36S14 |
| Molecular Weight | 3800.04 g/mol |
| Exact Mass | 3792.04 |
| IUPAC Name | 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea |
| SMILES | CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3C)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)nn3)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3cnc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)c(OC)n3)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1 |
| InChI | InChI=1S/C21H14Cl2F3N5O5S2.C21H17Cl2N5O5S2.C20H14Cl2FN5O5S2.C19H14ClFN6O5S2.C19H16ClN7O6S2.2C18H14ClN7O5S2/c1-27-9-2-4-11-14(7-9)29-20(34)31(18(11)32)15-5-3-10(6-12(15)21(24,25)26)28-19(33)30-38(35,36)16-8-13(22)17(23)37-16;1-10-7-12(25-20(30)27-35(32,33)17-9-14(22)18(23)34-17)4-6-16(10)28-19(29)13-5-3-11(24-2)8-15(13)26-21(28)31;1-24-9-2-4-11-14(7-9)26-20(31)28(18(11)29)15-5-3-10(6-13(15)23)25-19(30)27-35(32,33)16-8-12(21)17(22)34-16;1-22-9-2-3-11-13(7-9)25-19(30)27(17(11)28)16-12(21)6-10(8-23-16)24-18(29)26-34(31,32)15-5-4-14(20)33-15;1-21-9-3-4-10-11(7-9)24-19(30)27(16(10)28)17-22-8-12(15(25-17)33-2)23-18(29)26-35(31,32)14-6-5-13(20)34-14;1-20-9-2-3-10-11(8-9)21-18(29)26(16(10)27)14-6-5-13(23-24-14)22-17(28)25-33(30,31)15-7-4-12(19)32-15;1-20-9-2-3-10-11(6-9)23-18(29)26(16(10)27)14-8-21-13(7-22-14)24-17(28)25-33(30,31)15-5-4-12(19)32-15/h2-8,27H,1H3,(H,29,34)(H2,28,30,33);3-9,24H,1-2H3,(H,26,31)(H2,25,27,30);2-8,24H,1H3,(H,26,31)(H2,25,27,30);2-8,22H,1H3,(H,25,30)(H2,24,26,29);3-8,21H,1-2H3,(H,24,30)(H2,23,26,29);2-8,20H,1H3,(H,21,29)(H2,22,23,25,28);2-8,20H,1H3,(H,23,29)(H2,21,24,25,28) |
| InChIKey | LCMXQYHBWABSAD-UHFFFAOYSA-N |
| XLogP | 19.96 |
| TPSA | 1094.58 Ų |
| H-Bond Donors | 28 |
| H-Bond Acceptors | 64 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 243 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3800.04 |
| LogP ≤ 5 | 19.96 |
| H-Bond Donors ≤ 5 | 28 |
| H-Bond Acceptors ≤ 10 | 64 |
Frequently Asked Questions
What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (CID 159310762) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3C)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)nn3)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3cnc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)c(OC)n3)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The InChIKey is LCMXQYHBWABSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3N5O5S2.C21H17Cl2N5O5S2.C20H14Cl2FN5O5S2.C19H14ClFN6O5S2.C19H16ClN7O6S2.2C18H14ClN7O5S2/c1-27-9-2-4-11-14(7-9)29-20(34)31(18(11)32)15-5-3-10(6-12(15)21(24,25)26)28-19(33)30-38(35,36)16-8-13(22)17(23)37-16;1-10-7-12(25-20(30)27-35(32,33)17-9-14(22)18(23)34-17)4-6-16(10)28-19(29)13-5-3-11(24-2)8-15(13)26-21(28)31;1-24-9-2-4-11-14(7-9)26-20(31)28(18(11)29)15-5-3-10(6-13(15)23)25-19(30)27-35(32,33)16-8-12(21)17(22)34-16;1-22-9-2-3-11-13(7-9)25-19(30)27(17(11)28)16-12(21)6-10(8-23-16)24-18(29)26-34(31,32)15-5-4-14(20)33-15;1-21-9-3-4-10-11(7-9)24-19(30)27(16(10)28)17-22-8-12(15(25-17)33-2)23-18(29)26-35(31,32)14-6-5-13(20)34-14;1-20-9-2-3-10-11(8-9)21-18(29)26(16(10)27)14-6-5-13(23-24-14)22-17(28)25-33(30,31)15-7-4-12(19)32-15;1-20-9-2-3-10-11(6-9)23-18(29)26(16(10)27)14-8-21-13(7-22-14)24-17(28)25-33(30,31)15-5-4-12(19)32-15/h2-8,27H,1H3,(H,29,34)(H2,28,30,33);3-9,24H,1-2H3,(H,26,31)(H2,25,27,30);2-8,24H,1H3,(H,26,31)(H2,25,27,30);2-8,22H,1H3,(H,25,30)(H2,24,26,29);3-8,21H,1-2H3,(H,24,30)(H2,23,26,29);2-8,20H,1H3,(H,21,29)(H2,22,23,25,28);2-8,20H,1H3,(H,23,29)(H2,21,24,25,28).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea has a molecular weight of 3800.04 g/mol, XLogP of 19.96, 36 rotatable bonds, 28 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 159310762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159310762 — identifiers, structure, computed properties (public domain)
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