2-(3-{[1-(4-chlorophenyl)-4,6-dioxo-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-{[1-(4-chlorophenyl)-4,6-dioxo-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-{[1-(4-chlorophenyl)-4,6-dioxo-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: | 4490-0922 |
| Compound Name: | 2-(3-{[1-(4-chlorophenyl)-4,6-dioxo-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: | 521.06 |
| Molecular Formula: | C26 H21 Cl N4 O2 S2 |
| Smiles: | Cc1cc(\C=C2/C(NC(N(C2=O)c2ccc(cc2)[Cl])=S)=O)c(C)n1c1c(C#N)c2CCCCc2s1 |
| Stereo: | ACHIRAL |
| logP: | 4.999 |
| logD: | 4.8932 |
| logSw: | -5.2371 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 60.939 |
| InChI Key: | GMPDSISELJCTOI-UHFFFAOYSA-N |