(E)-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
Formula:C27H24N3O3FS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C27H24N3O3FS2 |
| Smiles | O=C(/C=C/c1cn(-c2ccccc2)nc1-c(cc1)ccc1F)N(Cc1cccs1)C(CC1)CS1(=O)=O |
| InChI | InChI=1S/C27H24FN3O3S2/c28-22-11-8-20(9-12-22)27-21(17-31(29-27)23-5-2-1-3-6-23)10-13-26(32)30(18-25-7-4-15-35-25)24-14-16-36(33,34)19-24/h1-13,15,17,24H,14,16,18-19H2/t24-/m1/s1 |
| InChIK | CIDLDIISJBRHQQ-XMMPIXPASA-N |
| TotalMolweight | 521.636 |
| Molweight | 521.636 |
| MonoisotopicMass | 521.12431 |
| CLogP | 3.3623 |
| CLogS | -5.333 |
| H Acceptors | 6 |
| TotalSurfaceArea | 379.96 |
| Relative PSA | 0.21942 |
| PolarSurfaceArea | 108.89 |
| Druglikeness | 2.6922 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.41667 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide | 2 - (E)-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
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