methyl 4-(3-{[N'-(2H-1,3-benzodioxol-5-yl)-N-ethylcarbamimidoyl]sulfanyl}-2,5-dioxopyrrolidin-1-yl)benzoate
Chemical Structure Depiction of
methyl 4-(3-{[N'-(2H-1,3-benzodioxol-5-yl)-N-ethylcarbamimidoyl]sulfanyl}-2,5-dioxopyrrolidin-1-yl)benzoate
methyl 4-(3-{[N'-(2H-1,3-benzodioxol-5-yl)-N-ethylcarbamimidoyl]sulfanyl}-2,5-dioxopyrrolidin-1-yl)benzoate
Compound characteristics
| Compound ID: | 8009-4023 |
| Compound Name: | methyl 4-(3-{[N'-(2H-1,3-benzodioxol-5-yl)-N-ethylcarbamimidoyl]sulfanyl}-2,5-dioxopyrrolidin-1-yl)benzoate |
| Molecular Weight: | 455.49 |
| Molecular Formula: | C22 H21 N3 O6 S |
| Smiles: | CCN\C(=N/c1ccc2c(c1)OCO2)SC1CC(N(C1=O)c1ccc(cc1)C(=O)OC)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.7724 |
| logD: | 2.7653 |
| logSw: | -3.2683 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 85.954 |
| InChI Key: | STPHZBJCPUYRKP-SFHVURJKSA-N |