N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
Formula:C23H19N4O2BrS3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is not a drug-like molecule.
| MolName | N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide |
| MolecularFormula | C23H19N4O2BrS3 |
| Smiles | O=C(CSC(N1c2ccccc2)=Nc(sc2c3CCCC2)c3C1=O)N/N=C\c(s1)ccc1Br |
| InChI | InChI=1S/C23H19BrN4O2S3/c24-18-11-10-15(32-18)12-25-27-19(29)13-31-23-26-21-20(16-8-4-5-9-17(16)33-21)22(30)28(23)14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9,13H2,(H,27,29) |
| InChIK | RYIMXINQCULGRO-UHFFFAOYSA-N |
| TotalMolweight | 559.532 |
| Molweight | 559.532 |
| MonoisotopicMass | 557.985347 |
| CLogP | 6.22 |
| CLogS | -8.238 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 367.57 |
| Relative PSA | 0.33278 |
| PolarSurfaceArea | 155.91 |
| Druglikeness | -0.66588 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide | 2 - N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
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