methyl 2-[2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamido]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
Chemical Structure Depiction of
methyl 2-[2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamido]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
methyl 2-[2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamido]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
Compound characteristics
| Compound ID: | Y500-1074 |
| Compound Name: | methyl 2-[2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamido]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate |
| Molecular Weight: | 485.35 |
| Molecular Formula: | C18 H21 Br N4 O5 S |
| Smiles: | Cc1c(c(nn1CC(Nc1c(C(=O)OC)c2CCCCCCc2s1)=O)[N+]([O-])=O)[Br] |
| Stereo: | ACHIRAL |
| logP: | 3.9088 |
| logD: | 1.5622 |
| logSw: | -4.2331 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 91.627 |
| InChI Key: | OPDQPPUBSMFZOS-UHFFFAOYSA-N |