Structure details of probe BI-3231 and control BI-0955
| BI-3231 | BI-0955 | |
|---|---|---|
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| IUPAC name | 1-((5-(2,4-difluoro-3-hydroxy-phenyl)-1,3,4-thiadiazol-2-yl)-methyl)-3-ethyl-5-methyl-1,2,3,4-tetrahydro-pyrimidine-2,4-dione | 1-((5-(2,4-difluoro-3-methoxy-phenyl)-1,3,4-thiadiazol-2-yl)-methyl)-3-ethyl-5-methyl-1,2,3,4-tetrahydro-pyrimidine-2,4-dione |
| Molecular weight | 380.08 g/mol | 394.09 g/mol |
| SMILES | CCN1C(C(C)=CN(Cc2nnc(c3ccc(c(c3F)O)F)s2)C1=O)=O | CCN1C(C(C)=CN(Cc2nnc(c3ccc(c(c3F)OC)F)s2)C1=O)=O |
| InChi | InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3 | InChI=1S/C17H16F2N4O3S/c1-4-23-16(24)9(2)7-22(17(23)25)8-12-20-21-15(27-12)10-5-6-11(18)14(26-3)13(10)19/h5-7H,4,8H2,1-3H3 |
| InChi key | XKDHFIPNTTUSIA-UHFFFAOYSA-N | TVCKWZATGBVYEN-UHFFFAOYSA-N |
| Molecular formular | C16H14F2N4O3S | C17H16F2N4O3S |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 4 | 5 |
| Number of hydrogen bond acceptors | 7 | 7 |
| Number of hydrogen bond donors | 1 | 0 |