N-(2-{[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}ethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
Chemical Structure Depiction of
N-(2-{[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}ethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
N-(2-{[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}ethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
Compound characteristics
| Compound ID: | Y042-4287 |
| Compound Name: | N-(2-{[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}ethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide |
| Molecular Weight: | 445.56 |
| Molecular Formula: | C21 H23 N3 O4 S2 |
| Smiles: | Cc1c2C(NC(CSCCNC(c3ccc4c(c3)OCCCO4)=O)=Nc2sc1C)=O |
| Stereo: | ACHIRAL |
| logP: | 2.4832 |
| logD: | 2.4829 |
| logSw: | -2.9203 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 75.483 |
| InChI Key: | KSSCULYTVYWXBA-UHFFFAOYSA-N |