2-(3-{[1-(4-fluorophenyl)-2,4,6-trioxo-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-{[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
2-(3-{[1-(4-fluorophenyl)-2,4,6-trioxo-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: | 3288-0519 |
| Compound Name: | 2-(3-{[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
| Molecular Weight: | 488.54 |
| Molecular Formula: | C26 H21 F N4 O3 S |
| Smiles: | Cc1cc(\C=C2/C(NC(N(C2=O)c2ccc(cc2)F)=O)=O)c(C)n1c1c(C#N)c2CCCCc2s1 |
| Stereo: | ACHIRAL |
| logP: | 4.0057 |
| logD: | 3.9254 |
| logSw: | -4.3546 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 74.101 |
| InChI Key: | QWZKXKDFJJXLHY-UDWIEESQSA-N |