3-chloro-N-[(Z)-[(4R)-2,4-diphenyl-4H-chromen-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C31H21N2O2ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-chloro-N-[(Z)-[(4R)-2,4-diphenyl-4H-chromen-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide is not a drug-like molecule.
| MolName | 3-chloro-N-[(Z)-[(4R)-2,4-diphenyl-4H-chromen-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C31H21N2O2ClS |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)N/N=C\C([C@@H]1c2ccccc2)=C(c2ccccc2)Oc2c1cccc2 |
| InChI | InChI=1S/C31H21ClN2O2S/c32-28-23-16-8-10-18-26(23)37-30(28)31(35)34-33-19-24-27(20-11-3-1-4-12-20)22-15-7-9-17-25(22)36-29(24)21-13-5-2-6-14-21/h1-19,27H,(H,34,35)/t27-/m1/s1 |
| InChIK | AEGPTDSINHJHCL-HHHXNRCGSA-N |
| TotalMolweight | 521.039 |
| Molweight | 521.039 |
| MonoisotopicMass | 520.101225 |
| CLogP | 7.3045 |
| CLogS | -8.41 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 384.39 |
| Relative PSA | 0.17266 |
| PolarSurfaceArea | 78.93 |
| Druglikeness | 5.8423 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.40541 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon | this enantiomer |
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1 - 3-chloro-N-[(Z)-[(4R)-2,4-diphenyl-4H-chromen-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide | 2 - 3-chloro-N-[(Z)-[(4R)-2,4-diphenyl-4H-chromen-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide
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