2-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula:C26H26N4O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is a drug-like molecule.
| MolName | 2-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| MolecularFormula | C26H26N4O4S |
| Smiles | [O-][N+](c(cc1)cc(/C=N\c2c(C(Nc3ccccc3)=O)c(CCCC3)c3s2)c1N1CCOCC1)=O |
| InChI | InChI=1S/C26H26N4O4S/c31-25(28-19-6-2-1-3-7-19)24-21-8-4-5-9-23(21)35-26(24)27-17-18-16-20(30(32)33)10-11-22(18)29-12-14-34-15-13-29/h1-3,6-7,10-11,16-17H,4-5,8-9,12-15H2,(H,28,31) |
| InChIK | NKLOFLIGCVULDF-UHFFFAOYSA-N |
| TotalMolweight | 490.582 |
| Molweight | 490.582 |
| MonoisotopicMass | 490.167476 |
| CLogP | 4.1413 |
| CLogS | -6.485 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 369.74 |
| Relative PSA | 0.27138 |
| PolarSurfaceArea | 127.99 |
| Druglikeness | -4.8262 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.45714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | 2 - 2-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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