[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
Formula:C30H21N4O5ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is not a drug-like molecule.
| MolName | [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate |
| MolecularFormula | C30H21N4O5ClS |
| Smiles | [O-][N+](c(cc(cc1)NC(C(c2ccccc2)OC(/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)=O)=O)c1Cl)=O |
| InChI | InChI=1S/C30H21ClN4O5S/c31-24-15-14-22(18-25(24)35(38)39)32-30(37)29(20-8-3-1-4-9-20)40-27(36)16-13-21-19-34(23-10-5-2-6-11-23)33-28(21)26-12-7-17-41-26/h1-19,29H,(H,32,37)/t29-/m1/s1 |
| InChIK | QOVIHNKQXMQRCS-GDLZYMKVSA-N |
| TotalMolweight | 585.039 |
| Molweight | 585.039 |
| MonoisotopicMass | 584.092118 |
| CLogP | 4.6196 |
| CLogS | -7.125 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 431.25 |
| Relative PSA | 0.26936 |
| PolarSurfaceArea | 147.28 |
| Druglikeness | -0.98227 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46341 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 10 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 28 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate | 2 - [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
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