1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea
C160H126ClF12N43O40S16 — CID 159424625
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea
SMILESCNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NS(=O)(=O)c4cccs4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NS(=O)(=O)c4cccs4)cc3Cl)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3C)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3cnc(NC(=O)NS(=O)(=O)c4cccs4)cn3)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)[nH]c2c1
InChIInChI=1S/C21H15F4N5O5S2.C21H16F3N5O5S2.C21H19N5O5S2.C20H15ClFN5O5S2.C20H15F2N5O5S2.C20H16FN5O5S2.C19H15FN6O5S2.C18H15N7O5S2/c1-26-10-4-5-12-15(9-10)28-20(33)30(18(12)31)17-13(21(23,24)25)7-11(8-14(17)22)27-19(32)29-37(34,35)16-3-2-6-36-16;1-25-11-4-6-13-15(10-11)27-20(32)29(18(13)30)16-7-5-12(9-14(16)21(22,23)24)26-19(31)28-36(33,34)17-3-2-8-35-17;1-12-10-14(23-20(28)25-33(30,31)18-4-3-9-32-18)6-8-17(12)26-19(27)15-7-5-13(22-2)11-16(15)24-21(26)29;2*1-23-10-4-5-12-15(9-10)25-20(30)27(18(12)28)17-13(21)7-11(8-14(17)22)24-19(29)26-34(31,32)16-3-2-6-33-16;1-22-11-4-6-13-15(10-11)24-20(29)26(18(13)27)16-7-5-12(9-14(16)21)23-19(28)25-33(30,31)17-3-2-8-32-17;1-21-10-4-5-12-14(8-10)24-19(29)26(17(12)27)16-13(20)7-11(9-22-16)23-18(28)25-33(30,31)15-3-2-6-32-15;1-19-10-4-5-11-12(7-10)22-18(28)25(16(11)26)14-9-20-13(8-21-14)23-17(27)24-32(29,30)15-3-2-6-31-15/h2-9,26H,1H3,(H,28,33)(H2,27,29,32);2-10,25H,1H3,(H,27,32)(H2,26,28,31);3-11,22H,1-2H3,(H,24,29)(H2,23,25,28);2*2-9,23H,1H3,(H,25,30)(H2,24,26,29);2-10,22H,1H3,(H,24,29)(H2,23,25,28);2-9,21H,1H3,(H,24,29)(H2,23,25,28);2-9,19H,1H3,(H,22,28)(H2,20,23,24,27)
InChIKeyLQERCRFPRGXJDN-UHFFFAOYSA-N
MW4067.53 g/mol
LogP20.36
Rot. Bonds40
About 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea
1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea (PubChem CID 159424625) has the molecular formula C160H126ClF12N43O40S16 and a molecular weight of 4067.53 g/mol. Its IUPAC name is 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea.
Molecular Properties
| Compound Name | 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea |
|---|---|
| PubChem CID | 159424625 |
| Molecular Formula | C160H126ClF12N43O40S16 |
| Molecular Weight | 4067.53 g/mol |
| Exact Mass | 4063.42 |
| IUPAC Name | 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea |
| SMILES | CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NS(=O)(=O)c4cccs4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NS(=O)(=O)c4cccs4)cc3Cl)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3C)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3cnc(NC(=O)NS(=O)(=O)c4cccs4)cn3)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)[nH]c2c1 |
| InChI | InChI=1S/C21H15F4N5O5S2.C21H16F3N5O5S2.C21H19N5O5S2.C20H15ClFN5O5S2.C20H15F2N5O5S2.C20H16FN5O5S2.C19H15FN6O5S2.C18H15N7O5S2/c1-26-10-4-5-12-15(9-10)28-20(33)30(18(12)31)17-13(21(23,24)25)7-11(8-14(17)22)27-19(32)29-37(34,35)16-3-2-6-36-16;1-25-11-4-6-13-15(10-11)27-20(32)29(18(13)30)16-7-5-12(9-14(16)21(22,23)24)26-19(31)28-36(33,34)17-3-2-8-35-17;1-12-10-14(23-20(28)25-33(30,31)18-4-3-9-32-18)6-8-17(12)26-19(27)15-7-5-13(22-2)11-16(15)24-21(26)29;2*1-23-10-4-5-12-15(9-10)25-20(30)27(18(12)28)17-13(21)7-11(8-14(17)22)24-19(29)26-34(31,32)16-3-2-6-33-16;1-22-11-4-6-13-15(10-11)24-20(29)26(18(13)27)16-7-5-12(9-14(16)21)23-19(28)25-33(30,31)17-3-2-8-32-17;1-21-10-4-5-12-14(8-10)24-19(29)26(17(12)27)16-13(20)7-11(9-22-16)23-18(28)25-33(30,31)15-3-2-6-32-15;1-19-10-4-5-11-12(7-10)22-18(28)25(16(11)26)14-9-20-13(8-21-14)23-17(27)24-32(29,30)15-3-2-6-31-15/h2-9,26H,1H3,(H,28,33)(H2,27,29,32);2-10,25H,1H3,(H,27,32)(H2,26,28,31);3-11,22H,1-2H3,(H,24,29)(H2,23,25,28);2*2-9,23H,1H3,(H,25,30)(H2,24,26,29);2-10,22H,1H3,(H,24,29)(H2,23,25,28);2-9,21H,1H3,(H,24,29)(H2,23,25,28);2-9,19H,1H3,(H,22,28)(H2,20,23,24,27) |
| InChIKey | LQERCRFPRGXJDN-UHFFFAOYSA-N |
| XLogP | 20.36 |
| TPSA | 1175.95 Ų |
| H-Bond Donors | 32 |
| H-Bond Acceptors | 67 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 272 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4067.53 |
| LogP ≤ 5 | 20.36 |
| H-Bond Donors ≤ 5 | 32 |
| H-Bond Acceptors ≤ 10 | 67 |
Frequently Asked Questions
What is the IUPAC name of 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea?
The IUPAC name of 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea (CID 159424625) is 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea.
What is the SMILES notation for 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea?
The canonical SMILES for 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea is CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NS(=O)(=O)c4cccs4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NS(=O)(=O)c4cccs4)cc3Cl)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3C)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3cnc(NC(=O)NS(=O)(=O)c4cccs4)cn3)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)[nH]c2c1.
What is the InChIKey of 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea?
The InChIKey is LQERCRFPRGXJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O5S2.C21H16F3N5O5S2.C21H19N5O5S2.C20H15ClFN5O5S2.C20H15F2N5O5S2.C20H16FN5O5S2.C19H15FN6O5S2.C18H15N7O5S2/c1-26-10-4-5-12-15(9-10)28-20(33)30(18(12)31)17-13(21(23,24)25)7-11(8-14(17)22)27-19(32)29-37(34,35)16-3-2-6-36-16;1-25-11-4-6-13-15(10-11)27-20(32)29(18(13)30)16-7-5-12(9-14(16)21(22,23)24)26-19(31)28-36(33,34)17-3-2-8-35-17;1-12-10-14(23-20(28)25-33(30,31)18-4-3-9-32-18)6-8-17(12)26-19(27)15-7-5-13(22-2)11-16(15)24-21(26)29;2*1-23-10-4-5-12-15(9-10)25-20(30)27(18(12)28)17-13(21)7-11(8-14(17)22)24-19(29)26-34(31,32)16-3-2-6-33-16;1-22-11-4-6-13-15(10-11)24-20(29)26(18(13)27)16-7-5-12(9-14(16)21)23-19(28)25-33(30,31)17-3-2-8-32-17;1-21-10-4-5-12-14(8-10)24-19(29)26(17(12)27)16-13(20)7-11(9-22-16)23-18(28)25-33(30,31)15-3-2-6-32-15;1-19-10-4-5-11-12(7-10)22-18(28)25(16(11)26)14-9-20-13(8-21-14)23-17(27)24-32(29,30)15-3-2-6-31-15/h2-9,26H,1H3,(H,28,33)(H2,27,29,32);2-10,25H,1H3,(H,27,32)(H2,26,28,31);3-11,22H,1-2H3,(H,24,29)(H2,23,25,28);2*2-9,23H,1H3,(H,25,30)(H2,24,26,29);2-10,22H,1H3,(H,24,29)(H2,23,25,28);2-9,21H,1H3,(H,24,29)(H2,23,25,28);2-9,19H,1H3,(H,22,28)(H2,20,23,24,27).
What are the key properties of 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea?
1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 4067.53 g/mol, XLogP of 20.36, 40 rotatable bonds, 32 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 159424625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159424625 — identifiers, structure, computed properties (public domain)
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