(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate
Formula:C18H16N2O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate is a drug-like molecule.
| MolName | (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate |
| MolecularFormula | C18H16N2O4S |
| Smiles | O=C(/C=C/c1ccco1)OCC(N1)=Nc(sc2c3CCCC2)c3C1=O |
| InChI | InChI=1S/C18H16N2O4S/c21-15(8-7-11-4-3-9-23-11)24-10-14-19-17(22)16-12-5-1-2-6-13(12)25-18(16)20-14/h3-4,7-9H,1-2,5-6,10H2,(H,19,20,22) |
| InChIK | WTRPHUGPJFGJAH-UHFFFAOYSA-N |
| TotalMolweight | 356.401 |
| Molweight | 356.401 |
| MonoisotopicMass | 356.083078 |
| CLogP | 2.5216 |
| CLogS | -4.412 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 266.88 |
| Relative PSA | 0.35042 |
| PolarSurfaceArea | 109.14 |
| Druglikeness | -2.5998 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 6 |
| Amides | 1 |
| StereoCon |
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1 - (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate | 2 - (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate
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