Chemical : (2,3'-Bithiophene)-4'-carboxylic acid, 5'-(benzoylamino)-, 2-(diethylamino)ethyl ester, monohydrochloride
Casrn : 78033-97-3 |
MolName : (2,3'-Bithiophene)-4'-carboxylic acid, 5'-(benzoylamino)-, 2-(diethylamino)ethyl ester, monohydrochloride |
MolecularFormula : HCl.C22H24N2O3S2 |
Smiles : CCN(CC)CCOC(c1c(NC(c2ccccc2)=O)scc1-c1cccs1)=O.Cl |
InChI : InChI=1S/C22H24N2O3S2.ClH/c1-3-24(4-2)12-13-27-22(26)19-17(18-11-8-14-28-18)15-29-21(19)23-20(25)16-9-6-5-7-10-16;/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,23,25);1H |
InChIK : FRUKSCAAJYWDJV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 23e5c02d7e5a44 |
TotalMolweight : 465.036 |
Molweight : 428.576 |
MonoisotopicMass : 428.122833 |
CLogP : 4.8892 |
CLogS : -5.349 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 331.48 |
Relative PSA : 0.27697 |
PolarSurfaceArea : 115.12 |
Druglikeness : 10.859 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.51724 |
Molecula Flexibility : 0.44159 |
Molecular Complexity : 0.85304 |
Fragments : 2 |
Non HAtoms : 29 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 10 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
2 Click to Load Molecule - (2,3'-Bithiophene)-4'-carboxylic acid, 5'-(benzoylamino)-, 2-(diethylamino)ethyl ester, monohydrochloride
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