[2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
Formula:C27H25N3OClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is a drug-like molecule.
| MolName | [2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone |
| MolecularFormula | C27H25N3OClS |
| Smiles | O=C(c1cc(-c(s2)ccc2Cl)nc2ccccc12)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C27H24ClN3OS/c28-26-13-12-25(33-26)24-19-22(21-10-4-5-11-23(21)29-24)27(32)31-17-15-30(16-18-31)14-6-9-20-7-2-1-3-8-20/h1-13,19H,14-18H2/p+1 |
| InChIK | MZONGTOWGWXVRX-UHFFFAOYSA-O |
| TotalMolweight | 475.035 |
| Molweight | 475.035 |
| MonoisotopicMass | 474.140684 |
| CLogP | 4.4133 |
| CLogS | -5.826 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 371.69 |
| Relative PSA | 0.17625 |
| PolarSurfaceArea | 65.88 |
| Druglikeness | 4.3755 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone | 2 - [2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off