N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
Formula:C33H26N4O2S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-anthracen-9-ylmethylideneamino]-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)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide |
| MolecularFormula | C33H26N4O2S2 |
| Smiles | O=C(CSC(N1c2ccccc2)=Nc(sc2c3CCCC2)c3C1=O)N/N=C\c1c(cccc2)c2cc2ccccc12 |
| InChI | InChI=1S/C33H26N4O2S2/c38-29(36-34-19-27-24-14-6-4-10-21(24)18-22-11-5-7-15-25(22)27)20-40-33-35-31-30(26-16-8-9-17-28(26)41-31)32(39)37(33)23-12-2-1-3-13-23/h1-7,10-15,18-19H,8-9,16-17,20H2,(H,36,38) |
| InChIK | OHVXHQOFAAZTKG-UHFFFAOYSA-N |
| TotalMolweight | 574.727 |
| Molweight | 574.727 |
| MonoisotopicMass | 574.149716 |
| CLogP | 7.8123 |
| CLogS | -10.589 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 422.2 |
| Relative PSA | 0.2415 |
| PolarSurfaceArea | 127.67 |
| Druglikeness | 2.463 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.43902 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 6 |
| Symmetricatoms | 8 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide | 2 - N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
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