(2E,4E)-N-Isobutyl-6-(2-thienyl)hexa-2,4-dienamide
PubChem CID: 14776997
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| Compound Synonyms | 32514-01-5, (2E,4E)-N-Isobutyl-6-(2-thienyl)hexa-2,4-dienamide, (2E,4E)-N-(2-methylpropyl)-6-thiophen-2-ylhexa-2,4-dienamide, 6-(2-Thienyl)-2,4-hexadienoic acid isobutylamide, MEGxp0_001540, SCHEMBL10594484, AKOS040735070, (2E,4E)-N-Isobutyl-6-(thiophen-2-yl)hexa-2,4-dienamide |
|---|---|
| Topological Polar Surface Area | 57.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E)-N-(2-methylpropyl)-6-thiophen-2-ylhexa-2,4-dienamide |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C14H19NOS |
| Prediction Swissadme | 1.0 |
| Inchi Key | KNGBXFMEGLRFHV-PRKJJMSOSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.469 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.525 |
| Compound Name | (2E,4E)-N-Isobutyl-6-(2-thienyl)hexa-2,4-dienamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 249.119 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 249.119 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 249.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.7088968588235294 |
| Inchi | InChI=1S/C14H19NOS/c1-12(2)11-15-14(16)9-5-3-4-7-13-8-6-10-17-13/h3-6,8-10,12H,7,11H2,1-2H3,(H,15,16)/b4-3+,9-5+ |
| Smiles | CC(C)CNC(=O)/C=C/C=C/CC1=CC=CS1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calliandra Eriophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Corydalis Thalictrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phytolacca Thyrsiflora (Plant) Rel Props:Source_db:cmaup_ingredients