Chemical : (2,3'-Bithiophene)-4'-carboxylic acid, 5'-(benzoylamino)-, 2-(dimethylamino)ethyl ester, monohydrochloride
Casrn : 78033-96-2 |
MolName : (2,3'-Bithiophene)-4'-carboxylic acid, 5'-(benzoylamino)-, 2-(dimethylamino)ethyl ester, monohydrochloride |
MolecularFormula : HCl.C20H20N2O3S2 |
Smiles : CN(C)CCOC(c1c(NC(c2ccccc2)=O)scc1-c1cccs1)=O.Cl |
InChI : InChI=1S/C20H20N2O3S2.ClH/c1-22(2)10-11-25-20(24)17-15(16-9-6-12-26-16)13-27-19(17)21-18(23)14-7-4-3-5-8-14;/h3-9,12-13H,10-11H2,1-2H3,(H,21,23);1H |
InChIK : VGABVBZFHPGIAP-UHFFFAOYSA-N |
CanonicalSyTyLFy : 448bb8064891f62c |
TotalMolweight : 436.983 |
Molweight : 400.522 |
MonoisotopicMass : 400.091533 |
CLogP : 4.0766 |
CLogS : -4.749 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 303.96 |
Relative PSA : 0.30205 |
PolarSurfaceArea : 115.12 |
Druglikeness : 8.8608 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.51852 |
Molecula Flexibility : 0.39856 |
Molecular Complexity : 0.85157 |
Fragments : 2 |
Non HAtoms : 27 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 8 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 6 |
Symmetricatoms : 3 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
2 Click to Load Molecule - (2,3'-Bithiophene)-4'-carboxylic acid, 5'-(benzoylamino)-, 2-(dimethylamino)ethyl ester, monohydrochloride
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