N-[(Z)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C19H11N3O4Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C19H11N3O4Cl2S |
| Smiles | C#CCOc(c(Cl)cc(/C=N\NC(c1cc(cc(cc2)[N+]([O-])=O)c2s1)=O)c1)c1Cl |
| InChI | InChI=1S/C19H11Cl2N3O4S/c1-2-5-28-18-14(20)6-11(7-15(18)21)10-22-23-19(25)17-9-12-8-13(24(26)27)3-4-16(12)29-17/h1,3-4,6-10H,5H2,(H,23,25) |
| InChIK | OWHXDGPRUWWTLW-UHFFFAOYSA-N |
| TotalMolweight | 448.285 |
| Molweight | 448.285 |
| MonoisotopicMass | 446.984731 |
| CLogP | 4.3704 |
| CLogS | -7.644 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 319.61 |
| Relative PSA | 0.30284 |
| PolarSurfaceArea | 124.75 |
| Druglikeness | 0.46575 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide | 2 - N-[(Z)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
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