2-(3-{[1-(3-ethoxyphenyl)-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-(3-ethoxyphenyl)-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-(3-ethoxyphenyl)-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: | 4299-0385 |
| Compound Name: | 2-(3-{[1-(3-ethoxyphenyl)-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: | 514.6 |
| Molecular Formula: | C28 H26 N4 O4 S |
| Smiles: | CCOc1cccc(c1)N1C(C(=C/c2cc(C)n(c2C)c2c(C#N)c3CCCCc3s2)\C(NC1=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.5279 |
| logD: | 4.4862 |
| logSw: | -4.4303 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 81.225 |
| InChI Key: | RQVKLOFNNKOMDR-UHFFFAOYSA-N |