5-nitro-N-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C21H14N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-nitro-N-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 5-nitro-N-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C21H14N4O3S |
| Smiles | C#CCn1c(cccc2)c2c(/C=N\NC(c2cc(cc(cc3)[N+]([O-])=O)c3s2)=O)c1 |
| InChI | InChI=1S/C21H14N4O3S/c1-2-9-24-13-15(17-5-3-4-6-18(17)24)12-22-23-21(26)20-11-14-10-16(25(27)28)7-8-19(14)29-20/h1,3-8,10-13H,9H2,(H,23,26) |
| InChIK | LLIAVGGHQLSQSO-UHFFFAOYSA-N |
| TotalMolweight | 402.433 |
| Molweight | 402.433 |
| MonoisotopicMass | 402.078661 |
| CLogP | 3.2503 |
| CLogS | -6.047 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 302.57 |
| Relative PSA | 0.30955 |
| PolarSurfaceArea | 120.45 |
| Druglikeness | 2.1391 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-nitro-N-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide | 2 - 5-nitro-N-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
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