2-{3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Chemical Structure Depiction of
2-{3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
2-{3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Compound characteristics
| Compound ID: | 4489-9108 |
| Compound Name: | 2-{3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
| Molecular Weight: | 562.71 |
| Molecular Formula: | C32 H26 N4 O2 S2 |
| Smiles: | Cc1cc(C=C2C(N(C(N(C2=O)c2ccccc2)=S)c2ccccc2)=O)c(C)n1c1c(C#N)c2CCCCc2s1 |
| Stereo: | ACHIRAL |
| logP: | 5.2948 |
| logD: | 5.2948 |
| logSw: | -5.329 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 51.231 |
| InChI Key: | QMRNBYKQPFBUES-UHFFFAOYSA-N |