[(Z)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino] benzoate
Formula:C14H11NO4S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(Z)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino] benzoate is a drug-like molecule.
| MolName | [(Z)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino] benzoate |
| MolecularFormula | C14H11NO4S2 |
| Smiles | O=C(c1ccccc1)O/N=C(/CC1)\c(ccs2)c2S1(=O)=O |
| InChI | InChI=1S/C14H11NO4S2/c16-13(10-4-2-1-3-5-10)19-15-12-7-9-21(17,18)14-11(12)6-8-20-14/h1-6,8H,7,9H2 |
| InChIK | SFPXTFGHYXTMNY-UHFFFAOYSA-N |
| TotalMolweight | 321.376 |
| Molweight | 321.376 |
| MonoisotopicMass | 321.012949 |
| CLogP | 2.7788 |
| CLogS | -4.513 |
| H Acceptors | 5 |
| TotalSurfaceArea | 222.28 |
| Relative PSA | 0.37561 |
| PolarSurfaceArea | 109.42 |
| Druglikeness | -4.1617 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| StereoCon |
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1 - [(Z)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino] benzoate | 2 - [(Z)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino] benzoate
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