2-{2-[(tert-butylamino)methyl]-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile--oxalic acid (1/1)
Chemical Structure Depiction of
2-{2-[(tert-butylamino)methyl]-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile--oxalic acid (1/1)
2-{2-[(tert-butylamino)methyl]-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile--oxalic acid (1/1)
Compound characteristics
| Compound ID: | 8008-4439 |
| Compound Name: | 2-{2-[(tert-butylamino)methyl]-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile--oxalic acid (1/1) |
| Molecular Weight: | 403.5 |
| Molecular Formula: | C18 H23 N3 S |
| Salt: | HOOCCOOH |
| Smiles: | CC(C)(C)NCc1cccn1c1c(C#N)c2CCCCc2s1 |
| Stereo: | ACHIRAL |
| logP: | 4.3033 |
| logD: | 3.4942 |
| logSw: | -4.391 |
| Hydrogen bond acceptors count: | 2 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 31.4657 |
| InChI Key: | DTKOJTODGBOFDU-UHFFFAOYSA-N |