Chemical : (2-Amino-4,7-dihydro-5H-thieno[2,3-c]pyran-3-yl)(phenyl)methanone
Casrn : 893387-73-0 |
MolName : (2-Amino-4,7-dihydro-5H-thieno[2,3-c]pyran-3-yl)(phenyl)methanone |
MolecularFormula : C14H13NO2S |
Smiles : Nc1c(C(c2ccccc2)=O)c(CCOC2)c2s1 |
InChI : InChI=1S/C14H13NO2S/c15-14-12(10-6-7-17-8-11(10)18-14)13(16)9-4-2-1-3-5-9/h1-5H,6-8,15H2 |
InChIK : NIXAWZKBPCFXIK-UHFFFAOYSA-N |
CanonicalSyTyLFy : 90877fae39981364 |
TotalMolweight : 259.328 |
Molweight : 259.328 |
MonoisotopicMass : 259.066699 |
CLogP : 1.7778 |
CLogS : -4.313 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 193.01 |
Relative PSA : 0.30397 |
PolarSurfaceArea : 80.56 |
Druglikeness : -1.8889 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55556 |
Molecula Flexibility : 0.46832 |
Molecular Complexity : 0.81483 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
2 Click to Load Molecule - (2-Amino-4,7-dihydro-5H-thieno[2,3-c]pyran-3-yl)(phenyl)methanone
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