2-(3-{[1-(4-bromo-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Chemical Structure Depiction of
2-(3-{[1-(4-bromo-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-(3-{[1-(4-bromo-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Compound characteristics
| Compound ID: | 3970-1964 |
| Compound Name: | 2-(3-{[1-(4-bromo-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| Molecular Weight: | 673.65 |
| Molecular Formula: | C33 H29 Br N4 O3 S2 |
| Smiles: | Cc1cc(ccc1N1C(C(=C/c2cc(C)n(c2C)c2c(C(Nc3ccccc3)=O)c3CCCCc3s2)\C(NC1=S)=O)=O)[Br] |
| Stereo: | ACHIRAL |
| logP: | 7.0561 |
| logD: | 6.7656 |
| logSw: | -5.6172 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 66.673 |
| InChI Key: | QHVPLSDOHWZAMO-UHFFFAOYSA-N |