Structure details of probe T-26c and control T-26f
| T-26c | T-26f | |
|---|---|---|
|
|
|
| IUPAC name | 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid | 5-[[benzyl(methyl)amino]methyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide |
| Molecular weight | 479.51 g/mol | 448.54 g/mol |
| SMILES | COc1cccc(CNC(C2NC(c3c(COCc4ccc(cc4)C(O)=O)csc3N=2)=O)=O)c1 | CN(Cc1ccccc1)Cc1csc2c1C(NC(C(NCc1cccc(c1)OC)=O)=N2)=O |
| InChi | InChI=1S/C24H21N3O6S/c1-32-18-4-2-3-15(9-18)10-25-22(29)20-26-21(28)19-17(13-34-23(19)27-20)12-33-11-14-5-7-16(8-6-14)24(30)31/h2-9,13H,10-12H2,1H3,(H,25,29)(H,30,31)(H,26,27,28) | InChI=1S/C25H24F4N4O5/c1-14(25(27,28)29)32(12-15-3-6-17(26)7-4-15)20(34)13-33-21(35)24(38-23(33)37)10-9-16-5-8-18(11-19(16)24)31-22(36)30-2/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,30,31,36)/t14?,24-/m0/s1 |
| InChi key | CDQRIIUMNLMHRH-UHFFFAOYSA-N | FITQSJBSXMDHOS-UHFFFAOYSA-N |
| Molecular formular | C24H21N3O6S | C24H24N4O3S |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 9 | 8 |
| Number of hydrogen bond acceptors | 7 | 5 |
| Number of hydrogen bond donors | 3 | 2 |