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(2E,4E,6E)-N-Isopentyl-7-(2-Thienyl)-2,4,6-Heptatrienamide

PubChem CID: 72696080

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Compound Synonyms CHEMBL2442635, (2e,4e,6e)-N-isopentyl-7-(2-thienyl)-2,4,6-heptatrienamide, BDBM50493986, (2E,4E,6E)-N-(3-methylbutyl)-7-thiophen-2-ylhepta-2,4,6-trienamide
Topological Polar Surface Area 57.3
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 19.0
Isotope Atom Count 0.0
Molecular Complexity 345.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P32300, P42866, P47936, P47746
Iupac Name (2E,4E,6E)-N-(3-methylbutyl)-7-thiophen-2-ylhepta-2,4,6-trienamide
Prediction Hob 1.0
Xlogp 4.3
Molecular Formula C16H21NOS
Prediction Swissadme 1.0
Inchi Key CDHCPJUXYQLWFD-IZMYCKBJSA-N
Fcsp3 0.3125
Logs -4.295
Rotatable Bond Count 7.0
Logd 3.878
Compound Name (2E,4E,6E)-N-Isopentyl-7-(2-Thienyl)-2,4,6-Heptatrienamide
Prediction Hob Swissadme 1.0
Exact Mass 275.134
Formal Charge 0.0
Monoisotopic Mass 275.134
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 275.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 3.0
Esol -4.228722242105264
Inchi InChI=1S/C16H21NOS/c1-14(2)11-12-17-16(18)10-6-4-3-5-8-15-9-7-13-19-15/h3-10,13-14H,11-12H2,1-2H3,(H,17,18)/b4-3+,8-5+,10-6+
Smiles CC(C)CCNC(=O)/C=C/C=C/C=C/C1=CC=CS1
Nring 1.0
Defined Bond Stereocenter Count 3.0