(E)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
Formula:C17H15N3O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide |
| MolecularFormula | C17H15N3O3S2 |
| Smiles | N#Cc1c(NC(/C=C/c2ccc([N+]([O-])=O)s2)=O)sc2c1CCCCC2 |
| InChI | InChI=1S/C17H15N3O3S2/c18-10-13-12-4-2-1-3-5-14(12)25-17(13)19-15(21)8-6-11-7-9-16(24-11)20(22)23/h6-9H,1-5H2,(H,19,21) |
| InChIK | OAVCONBCUOSJAE-UHFFFAOYSA-N |
| TotalMolweight | 373.456 |
| Molweight | 373.456 |
| MonoisotopicMass | 373.055482 |
| CLogP | 3.6615 |
| CLogS | -6.413 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 281.29 |
| Relative PSA | 0.38821 |
| PolarSurfaceArea | 155.19 |
| Druglikeness | -12.49 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide | 2 - (E)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
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