(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-phenylpyrrol-2-yl)prop-2-enamide
Formula:C23H18N4OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-phenylpyrrol-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-phenylpyrrol-2-yl)prop-2-enamide |
| MolecularFormula | C23H18N4OS |
| Smiles | N#C/C(/C(Nc(sc1c2CCCC1)c2C#N)=O)=C\c1cccn1-c1ccccc1 |
| InChI | InChI=1S/C23H18N4OS/c24-14-16(13-18-9-6-12-27(18)17-7-2-1-3-8-17)22(28)26-23-20(15-25)19-10-4-5-11-21(19)29-23/h1-3,6-9,12-13H,4-5,10-11H2,(H,26,28) |
| InChIK | WDNFABHSHUVNBJ-UHFFFAOYSA-N |
| TotalMolweight | 398.489 |
| Molweight | 398.489 |
| MonoisotopicMass | 398.120131 |
| CLogP | 4.2758 |
| CLogS | -8.132 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 316.8 |
| Relative PSA | 0.2489 |
| PolarSurfaceArea | 109.85 |
| Druglikeness | -4.544 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-phenylpyrrol-2-yl)prop-2-enamide | 2 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-phenylpyrrol-2-yl)prop-2-enamide
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