Chemical : (1)Benzothieno(2,3-d)pyrimidin-4-one, 5,6,7,8-tetrahydro-3-(4-fluorophenyl)-2-methyl-
Casrn : 34387-08-1 |
MolName : (1)Benzothieno(2,3-d)pyrimidin-4-one, 5,6,7,8-tetrahydro-3-(4-fluorophenyl)-2-methyl- |
MolecularFormula : C17H15N2OFS |
Smiles : CC(N1c(cc2)ccc2F)=Nc(sc2c3CCCC2)c3C1=O |
InChI : InChI=1S/C17H15FN2OS/c1-10-19-16-15(13-4-2-3-5-14(13)22-16)17(21)20(10)12-8-6-11(18)7-9-12/h6-9H,2-5H2,1H3 |
InChIK : BOVPWLXJWLKDKJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9c6eb64d72c871 |
TotalMolweight : 314.383 |
Molweight : 314.383 |
MonoisotopicMass : 314.088911 |
CLogP : 3.8509 |
CLogS : -5.084 |
H Acceptors : 3 |
TotalSurfaceArea : 226.63 |
Relative PSA : 0.21383 |
PolarSurfaceArea : 60.91 |
Druglikeness : -1.7249 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.27597 |
Molecular Complexity : 0.90974 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 1 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
2 Click to Load Molecule - (1)Benzothieno(2,3-d)pyrimidin-4-one, 5,6,7,8-tetrahydro-3-(4-fluorophenyl)-2-methyl-
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