2-(2-{[(prop-2-en-1-yl)amino]methyl}-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile--oxalic acid (1/1)
Chemical Structure Depiction of
2-(2-{[(prop-2-en-1-yl)amino]methyl}-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile--oxalic acid (1/1)
2-(2-{[(prop-2-en-1-yl)amino]methyl}-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile--oxalic acid (1/1)
Compound characteristics
| Compound ID: | 8008-4446 |
| Compound Name: | 2-(2-{[(prop-2-en-1-yl)amino]methyl}-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile--oxalic acid (1/1) |
| Molecular Weight: | 387.46 |
| Molecular Formula: | C17 H19 N3 S |
| Salt: | HOOCCOOH |
| Smiles: | C=CCNCc1cccn1c1c(C#N)c2CCCCc2s1 |
| Stereo: | ACHIRAL |
| logP: | 3.6935 |
| logD: | 3.522 |
| logSw: | -4.272 |
| Hydrogen bond acceptors count: | 2 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 32.693 |
| InChI Key: | OCHJVTCSWXXNFA-UHFFFAOYSA-N |