2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
Formula:C17H16N4OS3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide |
| MolecularFormula | C17H16N4OS3 |
| Smiles | O=C(CSc1c(c(CCCC2)c2s2)c2ncn1)N/N=C\c1cccs1 |
| InChI | InChI=1S/C17H16N4OS3/c22-14(21-20-8-11-4-3-7-23-11)9-24-16-15-12-5-1-2-6-13(12)25-17(15)19-10-18-16/h3-4,7-8,10H,1-2,5-6,9H2,(H,21,22) |
| InChIK | SFDPEQZLBHBEFE-UHFFFAOYSA-N |
| TotalMolweight | 388.539 |
| Molweight | 388.539 |
| MonoisotopicMass | 388.048621 |
| CLogP | 4.0896 |
| CLogS | -6.2 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 283.78 |
| Relative PSA | 0.40933 |
| PolarSurfaceArea | 149.02 |
| Druglikeness | 1.2684 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 6 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide | 2 - 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
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