3-[(Z)-quinolin-5-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Formula:C20H16N4OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-quinolin-5-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 3-[(Z)-quinolin-5-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one |
| MolecularFormula | C20H16N4OS |
| Smiles | O=C(c1c(N=C2)sc3c1CCCC3)N2/N=C\c1cccc2ncccc12 |
| InChI | InChI=1S/C20H16N4OS/c25-20-18-15-6-1-2-9-17(15)26-19(18)22-12-24(20)23-11-13-5-3-8-16-14(13)7-4-10-21-16/h3-5,7-8,10-12H,1-2,6,9H2 |
| InChIK | YSOWFHPLUPWFRO-UHFFFAOYSA-N |
| TotalMolweight | 360.44 |
| Molweight | 360.44 |
| MonoisotopicMass | 360.104481 |
| CLogP | 4.001 |
| CLogS | -5.757 |
| H Acceptors | 5 |
| TotalSurfaceArea | 267.93 |
| Relative PSA | 0.26477 |
| PolarSurfaceArea | 86.16 |
| Druglikeness | 1.3283 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 3-[(Z)-quinolin-5-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 3-[(Z)-quinolin-5-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
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