[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
Formula:C25H24N2O5S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is a drug-like molecule.
| MolName | [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate |
| MolecularFormula | C25H24N2O5S2 |
| Smiles | O=C(COC(c1c(CCC/C2=C\c3cccs3)c2nc2ccccc12)=O)NC(CC1)CS1(=O)=O |
| InChI | InChI=1S/C25H24N2O5S2/c28-22(26-17-10-12-34(30,31)15-17)14-32-25(29)23-19-7-1-2-9-21(19)27-24-16(5-3-8-20(23)24)13-18-6-4-11-33-18/h1-2,4,6-7,9,11,13,17H,3,5,8,10,12,14-15H2,(H,26,28)/t17-/m1/s1 |
| InChIK | CLOMGTYVPYNSMS-QGZVFWFLSA-N |
| TotalMolweight | 496.607 |
| Molweight | 496.607 |
| MonoisotopicMass | 496.112663 |
| CLogP | 2.9102 |
| CLogS | -5.262 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 354.39 |
| Relative PSA | 0.3032 |
| PolarSurfaceArea | 139.05 |
| Druglikeness | -0.75398 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 10 |
| Symmetricatoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate | 2 - [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
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