methyl 2-{4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-3-nitrobenzoyl}benzoate
Chemical Structure Depiction of
methyl 2-{4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-3-nitrobenzoyl}benzoate
methyl 2-{4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-3-nitrobenzoyl}benzoate
Compound characteristics
| Compound ID: | 8017-6962 |
| Compound Name: | methyl 2-{4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-3-nitrobenzoyl}benzoate |
| Molecular Weight: | 423.45 |
| Molecular Formula: | C21 H17 N3 O5 S |
| Smiles: | Cc1cc(C)nc(n1)Sc1ccc(cc1[N+]([O-])=O)C(c1ccccc1C(=O)OC)=O |
| Stereo: | ACHIRAL |
| logP: | 4.4669 |
| logD: | 4.4669 |
| logSw: | -4.6262 |
| Hydrogen bond acceptors count: | 12 |
| Polar surface area: | 84.594 |
| InChI Key: | GTTSYYLPNVNXMS-UHFFFAOYSA-N |