(3-chloro-1-benzothiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
Formula:C22H22N2OClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(3-chloro-1-benzothiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is a drug-like molecule.
| MolName | (3-chloro-1-benzothiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone |
| MolecularFormula | C22H22N2OClS |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C22H21ClN2OS/c23-20-18-10-4-5-11-19(18)27-21(20)22(26)25-15-13-24(14-16-25)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2/p+1 |
| InChIK | LEVUCLUGMBGBKJ-UHFFFAOYSA-O |
| TotalMolweight | 397.949 |
| Molweight | 397.949 |
| MonoisotopicMass | 397.114135 |
| CLogP | 3.0401 |
| CLogS | -4.753 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 313.17 |
| Relative PSA | 0.17415 |
| PolarSurfaceArea | 52.99 |
| Druglikeness | 4.3713 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 3-halo-enone |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (3-chloro-1-benzothiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone | 2 - (3-chloro-1-benzothiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
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