N-benzyl-2-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula:C27H22N3O4BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-benzyl-2-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is not a drug-like molecule.
| MolName | N-benzyl-2-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| MolecularFormula | C27H22N3O4BrS |
| Smiles | [O-][N+](c(cc1)cc(Br)c1-c1ccc(/C=N\c2c(C(NCc3ccccc3)=O)c(CCCC3)c3s2)o1)=O |
| InChI | InChI=1S/C27H22BrN3O4S/c28-22-14-18(31(33)34)10-12-20(22)23-13-11-19(35-23)16-30-27-25(21-8-4-5-9-24(21)36-27)26(32)29-15-17-6-2-1-3-7-17/h1-3,6-7,10-14,16H,4-5,8-9,15H2,(H,29,32) |
| InChIK | SHGMWVQKULUDQD-UHFFFAOYSA-N |
| TotalMolweight | 564.459 |
| Molweight | 564.459 |
| MonoisotopicMass | 563.051438 |
| CLogP | 5.8458 |
| CLogS | -8.492 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 389.74 |
| Relative PSA | 0.25889 |
| PolarSurfaceArea | 128.66 |
| Druglikeness | -5.5777 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-benzyl-2-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | 2 - N-benzyl-2-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off