ethyl 2-{3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 2-{3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-{3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | 3288-0657 |
| Compound Name: | ethyl 2-{3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 533.67 |
| Molecular Formula: | C28 H27 N3 O4 S2 |
| Smiles: | CCOC(c1c2CCCCc2sc1n1c(C)cc(\C=C2/C(NC(N(C2=O)c2ccccc2)=S)=O)c1C)=O |
| Stereo: | ACHIRAL |
| logP: | 4.7451 |
| logD: | 4.6393 |
| logSw: | -4.6351 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 64.636 |
| InChI Key: | OCDFFAXRORGSFS-UHFFFAOYSA-N |