(2E,4E)-N-(thiophen-3-ylmethyl)octa-2,4-dienamide

C13H17NOS — CID 166440404

IUPAC(2E,4E)-N-(thiophen-3-ylmethyl)octa-2,4-dienamide
SMILESCCC/C=C/C=C/C(=O)NCc1ccsc1
InChIInChI=1S/C13H17NOS/c1-2-3-4-5-6-7-13(15)14-10-12-8-9-16-11-12/h4-9,11H,2-3,10H2,1H3,(H,14,15)/b5-4+,7-6+
InChIKeyQGNPQDDNLFMTGT-YTXTXJHMSA-N
MW235.35 g/mol
LogP3.28
Rot. Bonds6

About (2E,4E)-N-(thiophen-3-ylmethyl)octa-2,4-dienamide

(2E,4E)-N-(thiophen-3-ylmethyl)octa-2,4-dienamide (PubChem CID 166440404) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is (2E,4E)-N-(thiophen-3-ylmethyl)octa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-(thiophen-3-ylmethyl)octa-2,4-dienamide
PubChem CID166440404
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name(2E,4E)-N-(thiophen-3-ylmethyl)octa-2,4-dienamide
SMILESCCC/C=C/C=C/C(=O)NCc1ccsc1
InChIInChI=1S/C13H17NOS/c1-2-3-4-5-6-7-13(15)14-10-12-8-9-16-11-12/h4-9,11H,2-3,10H2,1H3,(H,14,15)/b5-4+,7-6+
InChIKeyQGNPQDDNLFMTGT-YTXTXJHMSA-N
XLogP3.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Icosa-5,8,11,14-tetraenoic acid (thiophen-3-ylmethyl)-amide
CID 11090651
(E)-N-heptan-4-yl-3-thiophen-3-ylprop-2-enamide
CID 57527797
1H-Pyrrole-3-carboxamide, 2,5-dihydro-2,2,5,5-tetramethyl-N-(3-((3-thienylmethyl)amino)propyl)-, dihydrochloride
CID 24845303
2,2,5,5-tetramethyl-N-[3-(thiophen-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide
CID 24845304
(2E,4E)-N-ethyl-5-thiophen-3-ylpenta-2,4-dienamide
CID 162665088
N-(thiophen-3-ylmethyl)pivalamide
CID 25853990
N-(thiophen-3-ylmethyl)isobutyramide
CID 25854034
N-(thiophen-3-ylmethyl)cyclopropanecarboxamide
CID 25853996
N1-propyl-N2-(thiophen-3-ylmethyl)oxalamide
CID 25868744
N-ethyl-N'-[(thiophen-3-yl)methyl]ethanediamide
CID 25868866
N-Butylthiophene-3-carboxamide
CID 12161492
N-(2-cyclopentylsulfanylethyl)thiophene-3-carboxamide
CID 45880741

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(thiophen-3-ylmethyl)octa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-(thiophen-3-ylmethyl)octa-2,4-dienamide (CID 166440404) is (2E,4E)-N-(thiophen-3-ylmethyl)octa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-(thiophen-3-ylmethyl)octa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-(thiophen-3-ylmethyl)octa-2,4-dienamide is CCC/C=C/C=C/C(=O)NCc1ccsc1.
What is the InChIKey of (2E,4E)-N-(thiophen-3-ylmethyl)octa-2,4-dienamide?
The InChIKey is QGNPQDDNLFMTGT-YTXTXJHMSA-N. The full InChI is InChI=1S/C13H17NOS/c1-2-3-4-5-6-7-13(15)14-10-12-8-9-16-11-12/h4-9,11H,2-3,10H2,1H3,(H,14,15)/b5-4+,7-6+.
What are the key properties of (2E,4E)-N-(thiophen-3-ylmethyl)octa-2,4-dienamide?
(2E,4E)-N-(thiophen-3-ylmethyl)octa-2,4-dienamide has a molecular weight of 235.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(thiophen-3-ylmethyl)octa-2,4-dienamide is sourced from PubChem (CID 166440404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).