Chemical : (2-Amino-5-ethylthiophen-3-yl)(2-chlorophenyl)methanone
Casrn : 50508-60-6 |
MolName : (2-Amino-5-ethylthiophen-3-yl)(2-chlorophenyl)methanone |
MolecularFormula : C13H12NOClS |
Smiles : CCc1cc(C(c(cccc2)c2Cl)=O)c(N)s1 |
InChI : InChI=1S/C13H12ClNOS/c1-2-8-7-10(13(15)17-8)12(16)9-5-3-4-6-11(9)14/h3-7H,2,15H2,1H3 |
InChIK : RFCCZAHPNNJKKR-UHFFFAOYSA-N |
CanonicalSyTyLFy : 34841c14618db138 |
TotalMolweight : 265.763 |
Molweight : 265.763 |
MonoisotopicMass : 265.032811 |
CLogP : 3.534 |
CLogS : -5.191 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 196.67 |
Relative PSA : 0.24747 |
PolarSurfaceArea : 71.33 |
Druglikeness : 1.9125 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.40199 |
Molecular Complexity : 0.77994 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |