2-[(E)-[5-bromo-1-[(dibenzylamino)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Formula:C32H27N4OBrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-[5-bromo-1-[(dibenzylamino)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is not a drug-like molecule.
| MolName | 2-[(E)-[5-bromo-1-[(dibenzylamino)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
| MolecularFormula | C32H27N4OBrS |
| Smiles | N#Cc1c(/N=C(\c(cc(cc2)Br)c2N2CN(Cc3ccccc3)Cc3ccccc3)/C2=O)sc2c1CCCC2 |
| InChI | InChI=1S/C32H27BrN4OS/c33-24-15-16-28-26(17-24)30(35-31-27(18-34)25-13-7-8-14-29(25)39-31)32(38)37(28)21-36(19-22-9-3-1-4-10-22)20-23-11-5-2-6-12-23/h1-6,9-12,15-17H,7-8,13-14,19-21H2 |
| InChIK | HJYHURCNNXVAIG-UHFFFAOYSA-N |
| TotalMolweight | 595.563 |
| Molweight | 595.563 |
| MonoisotopicMass | 594.108892 |
| CLogP | 6.3461 |
| CLogS | -8.839 |
| H Acceptors | 5 |
| TotalSurfaceArea | 419.46 |
| Relative PSA | 0.15632 |
| PolarSurfaceArea | 87.94 |
| Druglikeness | -4.9896 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | methanediamine |
| Shape Index | 0.41026 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 8 |
| Symmetricatoms | 9 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(E)-[5-bromo-1-[(dibenzylamino)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile | 2 - 2-[(E)-[5-bromo-1-[(dibenzylamino)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
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