2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula:C22H23N2O4ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is a drug-like molecule.
| MolName | 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| MolecularFormula | C22H23N2O4ClS2 |
| Smiles | O=C(/C=C/c(cc1)ccc1Cl)Nc1c(C(NC(CC2)CS2(=O)=O)=O)c(CCCC2)c2s1 |
| InChI | InChI=1S/C22H23ClN2O4S2/c23-15-8-5-14(6-9-15)7-10-19(26)25-22-20(17-3-1-2-4-18(17)30-22)21(27)24-16-11-12-31(28,29)13-16/h5-10,16H,1-4,11-13H2,(H,24,27)(H,25,26)/t16-/m0/s1 |
| InChIK | UUMXWHKNANKBLW-INIZCTEOSA-N |
| TotalMolweight | 479.02 |
| Molweight | 479.02 |
| MonoisotopicMass | 478.078775 |
| CLogP | 3.7578 |
| CLogS | -6.035 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 339.7 |
| Relative PSA | 0.28831 |
| PolarSurfaceArea | 128.96 |
| Druglikeness | -3.8545 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amides | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | 2 - 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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