N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
Formula:C21H15NO4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]thiophene-2-carboxamide |
| MolecularFormula | C21H15NO4S |
| Smiles | O=C(/C=C/c(cc1)cc2c1OCO2)c(cc1)ccc1NC(c1cccs1)=O |
| InChI | InChI=1S/C21H15NO4S/c23-17(9-3-14-4-10-18-19(12-14)26-13-25-18)15-5-7-16(8-6-15)22-21(24)20-2-1-11-27-20/h1-12H,13H2,(H,22,24) |
| InChIK | PMATUDIDGPNDMI-UHFFFAOYSA-N |
| TotalMolweight | 377.419 |
| Molweight | 377.419 |
| MonoisotopicMass | 377.072179 |
| CLogP | 4.4293 |
| CLogS | -6.073 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 282.44 |
| Relative PSA | 0.27581 |
| PolarSurfaceArea | 92.87 |
| Druglikeness | 4.12 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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