2-(3-{[1-(4-bromophenyl)-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-{[1-(4-bromophenyl)-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-{[1-(4-bromophenyl)-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: | 3699-1759 |
| Compound Name: | 2-(3-{[1-(4-bromophenyl)-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: | 673.65 |
| Molecular Formula: | C33 H29 Br N4 O3 S2 |
| Smiles: | Cc1ccc(cc1)NC(c1c2CCCCc2sc1n1c(C)cc(\C=C2/C(NC(N(C2=O)c2ccc(cc2)[Br])=S)=O)c1C)=O |
| Stereo: | ACHIRAL |
| logP: | 7.0262 |
| logD: | 6.9204 |
| logSw: | -5.6734 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 66.974 |
| InChI Key: | WHEJDCGKPUCPIU-UHFFFAOYSA-N |