2-{3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Chemical Structure Depiction of
2-{3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-{3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Compound characteristics
| Compound ID: | 3699-1783 |
| Compound Name: | 2-{3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| Molecular Weight: | 518.66 |
| Molecular Formula: | C27 H26 N4 O3 S2 |
| Smiles: | Cc1ccc(cc1)NC(c1c2CCCCc2sc1n1c(C)cc(C=C2C(NC(NC2=O)=S)=O)c1C)=O |
| Stereo: | ACHIRAL |
| logP: | 5.3539 |
| logD: | 5.2285 |
| logSw: | -5.34 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 76.371 |
| InChI Key: | DGOMKBIEVDETGD-UHFFFAOYSA-N |