ethyl 2-[2,5-dimethyl-3-({2,4,6-trioxo-1-[4-(propan-2-yl)phenyl]-1,3-diazinan-5-ylidene}methyl)-1H-pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 2-[2,5-dimethyl-3-({2,4,6-trioxo-1-[4-(propan-2-yl)phenyl]-1,3-diazinan-5-ylidene}methyl)-1H-pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-[2,5-dimethyl-3-({2,4,6-trioxo-1-[4-(propan-2-yl)phenyl]-1,3-diazinan-5-ylidene}methyl)-1H-pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | 3288-0704 |
| Compound Name: | ethyl 2-[2,5-dimethyl-3-({2,4,6-trioxo-1-[4-(propan-2-yl)phenyl]-1,3-diazinan-5-ylidene}methyl)-1H-pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 559.68 |
| Molecular Formula: | C31 H33 N3 O5 S |
| Smiles: | CCOC(c1c2CCCCc2sc1n1c(C)cc(\C=C2/C(NC(N(C2=O)c2ccc(cc2)C(C)C)=O)=O)c1C)=O |
| Stereo: | ACHIRAL |
| logP: | 5.7772 |
| logD: | 5.6969 |
| logSw: | -5.5014 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 77.799 |
| InChI Key: | NKNWDZXFJMECFC-UHFFFAOYSA-N |