methyl 2-[2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Chemical Structure Depiction of
methyl 2-[2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
methyl 2-[2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | K061-0608 |
| Compound Name: | methyl 2-[2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 457.3 |
| Molecular Formula: | C16 H17 Br N4 O5 S |
| Smiles: | Cc1c(c(nn1CC(Nc1c(C(=O)OC)c2CCCCc2s1)=O)[N+]([O-])=O)[Br] |
| Stereo: | ACHIRAL |
| logP: | 2.9169 |
| logD: | 0.5704 |
| logSw: | -3.3086 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 91.296 |
| InChI Key: | BWTKHVKHLBPSSD-UHFFFAOYSA-N |