3-methyl-2-[2,6,8-trioxo-10-(thiophen-2-yl)-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl]butanoic acid
Chemical Structure Depiction of
3-methyl-2-[2,6,8-trioxo-10-(thiophen-2-yl)-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl]butanoic acid
3-methyl-2-[2,6,8-trioxo-10-(thiophen-2-yl)-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl]butanoic acid
Compound characteristics
| Compound ID: | D008-0168 |
| Compound Name: | 3-methyl-2-[2,6,8-trioxo-10-(thiophen-2-yl)-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl]butanoic acid |
| Molecular Weight: | 490.62 |
| Molecular Formula: | C22 H22 N2 O5 S3 |
| Smiles: | CC(C)C(C(O)=O)N1C(C2C3CC(C2C1=O)C1C3C(C2=C(NC(=O)S2)S1)c1cccs1)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.3719 |
| logD: | -1.652 |
| logSw: | -2.7993 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 81.707 |
| InChI Key: | WTGFPVYQFNVVAD-UHFFFAOYSA-N |