N-[2-[(2Z)-2-[(2-bromo-5-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
Formula:C25H19N3O3BrClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[2-[(2Z)-2-[(2-bromo-5-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide is not a drug-like molecule.
| MolName | N-[2-[(2Z)-2-[(2-bromo-5-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C25H19N3O3BrClS |
| Smiles | O=C(CNC(c(sc1c2cccc1)c2Cl)=O)N/N=C\c(cc(cc1)OCc2ccccc2)c1Br |
| InChI | InChI=1S/C25H19BrClN3O3S/c26-20-11-10-18(33-15-16-6-2-1-3-7-16)12-17(20)13-29-30-22(31)14-28-25(32)24-23(27)19-8-4-5-9-21(19)34-24/h1-13H,14-15H2,(H,28,32)(H,30,31) |
| InChIK | VAUVTCQEKKKTBB-UHFFFAOYSA-N |
| TotalMolweight | 556.867 |
| Molweight | 556.867 |
| MonoisotopicMass | 555.0019 |
| CLogP | 5.8858 |
| CLogS | -7.748 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 378.07 |
| Relative PSA | 0.24035 |
| PolarSurfaceArea | 108.03 |
| Druglikeness | 4.5195 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.61765 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[2-[(2Z)-2-[(2-bromo-5-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide | 2 - N-[2-[(2Z)-2-[(2-bromo-5-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off