methyl 3-(2-{[4-(3,4-dihydroisoquinolin-2(1H)-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate
Chemical Structure Depiction of
methyl 3-(2-{[4-(3,4-dihydroisoquinolin-2(1H)-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate
methyl 3-(2-{[4-(3,4-dihydroisoquinolin-2(1H)-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate
Compound characteristics
| Compound ID: | M459-5885 |
| Compound Name: | methyl 3-(2-{[4-(3,4-dihydroisoquinolin-2(1H)-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate |
| Molecular Weight: | 434.52 |
| Molecular Formula: | C23 H22 N4 O3 S |
| Smiles: | COC(c1cccc(c1)NC(CSc1nccc(n1)N1CCc2ccccc2C1)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.843 |
| logD: | 4.843 |
| logSw: | -4.6256 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 64.593 |
| InChI Key: | KHCUWCMGTVGNPM-UHFFFAOYSA-N |