ethyl 2-(2-{[1-(3,4-dimethylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 2-(2-{[1-(3,4-dimethylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
ethyl 2-(2-{[1-(3,4-dimethylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Compound characteristics
| Compound ID: | C365-0328 |
| Compound Name: | ethyl 2-(2-{[1-(3,4-dimethylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate |
| Molecular Weight: | 551.69 |
| Molecular Formula: | C27 H29 N5 O4 S2 |
| Smiles: | CCOC(c1c2CCCCCc2sc1NC(CSC1NC(c2cnn(c3ccc(C)c(C)c3)c2N=1)=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.825 |
| logD: | 3.9942 |
| logSw: | -5.2501 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 92.401 |
| InChI Key: | BKBXUIQPTNCEKG-UHFFFAOYSA-N |