ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
Formula:C21H24N2O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is a drug-like molecule.
| MolName | ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate |
| MolecularFormula | C21H24N2O6S |
| Smiles | CCN(CC)C(c1c(C)c(C(OCC)=O)c(NC(c(cc2)cc3c2OCO3)=O)s1)=O |
| InChI | InChI=1S/C21H24N2O6S/c1-5-23(6-2)20(25)17-12(4)16(21(26)27-7-3)19(30-17)22-18(24)13-8-9-14-15(10-13)29-11-28-14/h8-10H,5-7,11H2,1-4H3,(H,22,24) |
| InChIK | RSKAQYIYRSUTDH-UHFFFAOYSA-N |
| TotalMolweight | 432.496 |
| Molweight | 432.496 |
| MonoisotopicMass | 432.135508 |
| CLogP | 4.1558 |
| CLogS | -5.027 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 324.55 |
| Relative PSA | 0.32195 |
| PolarSurfaceArea | 122.41 |
| Druglikeness | 2.5186 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amides | 2 |
| StereoCon |
Click to Load Molecule:
1 - ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate | 2 - ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off