3-[2-chloro-4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-6-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2,6-difluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-methylphenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione
C117H91Cl6F7N10O15S5 — CID 158027029
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[2-chloro-4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-6-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2,6-difluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-methylphenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione
SMILESCc1ccc2c(=O)n(-c3c(F)cc(CC(=O)CCc4ccc(Cl)s4)cc3Cl)c(=O)[nH]c2c1.Cc1ccc2c(=O)n(-c3c(F)cc(CC(=O)CCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CCc4ccc(Cl)s4)cc3C(F)(F)F)c(=O)[nH]c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CCc4ccc(Cl)s4)cc3C)c(=O)[nH]c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1
InChIInChI=1S/C24H18ClF3N2O3S.C24H21ClN2O3S.C23H17Cl2FN2O3S.C23H17ClF2N2O3S.C23H18ClFN2O3S/c1-13-2-7-17-19(10-13)29-23(33)30(22(17)32)20-8-3-14(12-18(20)24(26,27)28)11-15(31)4-5-16-6-9-21(25)34-16;1-14-3-8-19-20(11-14)26-24(30)27(23(19)29)21-9-4-16(12-15(21)2)13-17(28)5-6-18-7-10-22(25)31-18;1-12-2-6-16-19(8-12)27-23(31)28(22(16)30)21-17(24)10-13(11-18(21)26)9-14(29)3-4-15-5-7-20(25)32-15;1-12-2-6-16-19(8-12)27-23(31)28(22(16)30)21-17(25)10-13(11-18(21)26)9-14(29)3-4-15-5-7-20(24)32-15;1-13-2-7-17-19(10-13)26-23(30)27(22(17)29)20-8-3-14(12-18(20)25)11-15(28)4-5-16-6-9-21(24)31-16/h2-3,6-10,12H,4-5,11H2,1H3,(H,29,33);3-4,7-12H,5-6,13H2,1-2H3,(H,26,30);2*2,5-8,10-11H,3-4,9H2,1H3,(H,27,31);2-3,6-10,12H,4-5,11H2,1H3,(H,26,30)
InChIKeyFGSLSVLWGFQSPL-UHFFFAOYSA-N
MW2383.11 g/mol
LogP24.77
Rot. Bonds30
About 3-[2-chloro-4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-6-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2,6-difluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-methylphenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione
3-[2-chloro-4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-6-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2,6-difluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-methylphenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione (PubChem CID 158027029) has the molecular formula C117H91Cl6F7N10O15S5 and a molecular weight of 2383.11 g/mol. Its IUPAC name is 3-[2-chloro-4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-6-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2,6-difluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-methylphenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione.
Molecular Properties
| Compound Name | 3-[2-chloro-4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-6-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2,6-difluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-methylphenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione |
|---|---|
| PubChem CID | 158027029 |
| Molecular Formula | C117H91Cl6F7N10O15S5 |
| Molecular Weight | 2383.11 g/mol |
| Exact Mass | 2378.33 |
| IUPAC Name | 3-[2-chloro-4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-6-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2,6-difluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-methylphenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione |
| SMILES | Cc1ccc2c(=O)n(-c3c(F)cc(CC(=O)CCc4ccc(Cl)s4)cc3Cl)c(=O)[nH]c2c1.Cc1ccc2c(=O)n(-c3c(F)cc(CC(=O)CCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CCc4ccc(Cl)s4)cc3C(F)(F)F)c(=O)[nH]c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CCc4ccc(Cl)s4)cc3C)c(=O)[nH]c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1 |
| InChI | InChI=1S/C24H18ClF3N2O3S.C24H21ClN2O3S.C23H17Cl2FN2O3S.C23H17ClF2N2O3S.C23H18ClFN2O3S/c1-13-2-7-17-19(10-13)29-23(33)30(22(17)32)20-8-3-14(12-18(20)24(26,27)28)11-15(31)4-5-16-6-9-21(25)34-16;1-14-3-8-19-20(11-14)26-24(30)27(23(19)29)21-9-4-16(12-15(21)2)13-17(28)5-6-18-7-10-22(25)31-18;1-12-2-6-16-19(8-12)27-23(31)28(22(16)30)21-17(24)10-13(11-18(21)26)9-14(29)3-4-15-5-7-20(25)32-15;1-12-2-6-16-19(8-12)27-23(31)28(22(16)30)21-17(25)10-13(11-18(21)26)9-14(29)3-4-15-5-7-20(24)32-15;1-13-2-7-17-19(10-13)26-23(30)27(22(17)29)20-8-3-14(12-18(20)25)11-15(28)4-5-16-6-9-21(24)31-16/h2-3,6-10,12H,4-5,11H2,1H3,(H,29,33);3-4,7-12H,5-6,13H2,1-2H3,(H,26,30);2*2,5-8,10-11H,3-4,9H2,1H3,(H,27,31);2-3,6-10,12H,4-5,11H2,1H3,(H,26,30) |
| InChIKey | FGSLSVLWGFQSPL-UHFFFAOYSA-N |
| XLogP | 24.77 |
| TPSA | 359.65 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 160 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2383.11 |
| LogP ≤ 5 | 24.77 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 25 |
Frequently Asked Questions
What is the IUPAC name of 3-[2-chloro-4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-6-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2,6-difluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-methylphenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-chloro-4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-6-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2,6-difluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-methylphenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione (CID 158027029) is 3-[2-chloro-4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-6-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2,6-difluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-methylphenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-chloro-4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-6-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2,6-difluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-methylphenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-chloro-4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-6-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2,6-difluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-methylphenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione is Cc1ccc2c(=O)n(-c3c(F)cc(CC(=O)CCc4ccc(Cl)s4)cc3Cl)c(=O)[nH]c2c1.Cc1ccc2c(=O)n(-c3c(F)cc(CC(=O)CCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CCc4ccc(Cl)s4)cc3C(F)(F)F)c(=O)[nH]c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CCc4ccc(Cl)s4)cc3C)c(=O)[nH]c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.
What is the InChIKey of 3-[2-chloro-4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-6-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2,6-difluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-methylphenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione?
The InChIKey is FGSLSVLWGFQSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O3S.C24H21ClN2O3S.C23H17Cl2FN2O3S.C23H17ClF2N2O3S.C23H18ClFN2O3S/c1-13-2-7-17-19(10-13)29-23(33)30(22(17)32)20-8-3-14(12-18(20)24(26,27)28)11-15(31)4-5-16-6-9-21(25)34-16;1-14-3-8-19-20(11-14)26-24(30)27(23(19)29)21-9-4-16(12-15(21)2)13-17(28)5-6-18-7-10-22(25)31-18;1-12-2-6-16-19(8-12)27-23(31)28(22(16)30)21-17(24)10-13(11-18(21)26)9-14(29)3-4-15-5-7-20(25)32-15;1-12-2-6-16-19(8-12)27-23(31)28(22(16)30)21-17(25)10-13(11-18(21)26)9-14(29)3-4-15-5-7-20(24)32-15;1-13-2-7-17-19(10-13)26-23(30)27(22(17)29)20-8-3-14(12-18(20)25)11-15(28)4-5-16-6-9-21(24)31-16/h2-3,6-10,12H,4-5,11H2,1H3,(H,29,33);3-4,7-12H,5-6,13H2,1-2H3,(H,26,30);2*2,5-8,10-11H,3-4,9H2,1H3,(H,27,31);2-3,6-10,12H,4-5,11H2,1H3,(H,26,30).
What are the key properties of 3-[2-chloro-4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-6-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2,6-difluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-methylphenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione?
3-[2-chloro-4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-6-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2,6-difluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-methylphenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione has a molecular weight of 2383.11 g/mol, XLogP of 24.77, 30 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-6-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2,6-difluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-methylphenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 158027029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158027029 — identifiers, structure, computed properties (public domain)
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