(E)-3-[2-(4-chlorophenyl)sulfonylethyl-(thiophen-2-ylmethyl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
Formula:C21H17N2O3ClS3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[2-(4-chlorophenyl)sulfonylethyl-(thiophen-2-ylmethyl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[2-(4-chlorophenyl)sulfonylethyl-(thiophen-2-ylmethyl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile |
| MolecularFormula | C21H17N2O3ClS3 |
| Smiles | N#C/C(/C(c1cccs1)=O)=C\N(CCS(c(cc1)ccc1Cl)(=O)=O)Cc1cccs1 |
| InChI | InChI=1S/C21H17ClN2O3S3/c22-17-5-7-19(8-6-17)30(26,27)12-9-24(15-18-3-1-10-28-18)14-16(13-23)21(25)20-4-2-11-29-20/h1-8,10-11,14H,9,12,15H2 |
| InChIK | PNYGYNBHEVPIFE-UHFFFAOYSA-N |
| TotalMolweight | 477.028 |
| Molweight | 477.028 |
| MonoisotopicMass | 476.00898 |
| CLogP | 3.2293 |
| CLogS | -5.849 |
| H Acceptors | 5 |
| TotalSurfaceArea | 344.41 |
| Relative PSA | 0.28875 |
| PolarSurfaceArea | 143.1 |
| Druglikeness | -1.6492 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| StereoCon |
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1 - (E)-3-[2-(4-chlorophenyl)sulfonylethyl-(thiophen-2-ylmethyl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile | 2 - (E)-3-[2-(4-chlorophenyl)sulfonylethyl-(thiophen-2-ylmethyl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
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