ethyl 2-{[1-(adamantan-1-yl)-4-nitro-1H-pyrazole-3-carbonyl]amino}-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 2-{[1-(adamantan-1-yl)-4-nitro-1H-pyrazole-3-carbonyl]amino}-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-{[1-(adamantan-1-yl)-4-nitro-1H-pyrazole-3-carbonyl]amino}-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | Y500-8289 |
| Compound Name: | ethyl 2-{[1-(adamantan-1-yl)-4-nitro-1H-pyrazole-3-carbonyl]amino}-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 526.65 |
| Molecular Formula: | C27 H34 N4 O5 S |
| Smiles: | CCC1CCc2c(C(=O)OCC)c(NC(c3c(cn(C45CC6CC(CC(C6)C5)C4)n3)[N+]([O-])=O)=O)sc2C1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 6.4681 |
| logD: | 1.1938 |
| logSw: | -5.779 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 91.475 |
| InChI Key: | XWFZRRZAJAHBQT-AEBPFMNOSA-N |