N-tert-butyl-6,7-dimethoxy-1-{[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]methyl}-3,4-dihydroisoquinoline-2(1H)-carbothioamide
Chemical Structure Depiction of
N-tert-butyl-6,7-dimethoxy-1-{[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]methyl}-3,4-dihydroisoquinoline-2(1H)-carbothioamide
N-tert-butyl-6,7-dimethoxy-1-{[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]methyl}-3,4-dihydroisoquinoline-2(1H)-carbothioamide
Compound characteristics
| Compound ID: | C199-0123 |
| Compound Name: | N-tert-butyl-6,7-dimethoxy-1-{[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]methyl}-3,4-dihydroisoquinoline-2(1H)-carbothioamide |
| Molecular Weight: | 496.63 |
| Molecular Formula: | C27 H32 N2 O5 S |
| Smiles: | CC1=CC(=O)Oc2cc(ccc12)OCC1c2cc(c(cc2CCN1C(NC(C)(C)C)=S)OC)OC |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.4262 |
| logD: | 4.4262 |
| logSw: | -4.3392 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 53.648 |
| InChI Key: | XKBPVPMZHYSFTR-NRFANRHFSA-N |