methyl (2Z,4E)-2-acetyl-4-methyl-5-thiophen-2-ylpenta-2,4-dienoate

C13H14O3S — CID 5403793

IUPACmethyl (2Z,4E)-2-acetyl-4-methyl-5-thiophen-2-ylpenta-2,4-dienoate
SMILESCOC(=O)/C(=C\C(C)=C\c1cccs1)C(C)=O
InChIInChI=1S/C13H14O3S/c1-9(7-11-5-4-6-17-11)8-12(10(2)14)13(15)16-3/h4-8H,1-3H3/b9-7+,12-8-
InChIKeyPSSYXVOLIQNVPA-FRQRXSQCSA-N
MW250.32 g/mol
LogP2.84
Rot. Bonds4

About methyl (2Z,4E)-2-acetyl-4-methyl-5-thiophen-2-ylpenta-2,4-dienoate

methyl (2Z,4E)-2-acetyl-4-methyl-5-thiophen-2-ylpenta-2,4-dienoate (PubChem CID 5403793) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl (2Z,4E)-2-acetyl-4-methyl-5-thiophen-2-ylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-2-acetyl-4-methyl-5-thiophen-2-ylpenta-2,4-dienoate
PubChem CID5403793
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Namemethyl (2Z,4E)-2-acetyl-4-methyl-5-thiophen-2-ylpenta-2,4-dienoate
SMILESCOC(=O)/C(=C\C(C)=C\c1cccs1)C(C)=O
InChIInChI=1S/C13H14O3S/c1-9(7-11-5-4-6-17-11)8-12(10(2)14)13(15)16-3/h4-8H,1-3H3/b9-7+,12-8-
InChIKeyPSSYXVOLIQNVPA-FRQRXSQCSA-N
XLogP2.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 34880
Methyl 3-(2-thienyl)acrylate
CID 5709013
dimethyl 2-((2E)-2-methyl-3-(2-thienyl)prop-2-enylidene)propane-1,3-dioate
CID 5403792
2,2-Dimethyl-5-(2-thienylmethylene)-1,3-dioxane-4,6-dione
CID 719084
methyl (E)-5-(2-thienyl)pent-2-en-4-ynoate
CID 5319788
4-hydroxy-6-methyl-3-[3-(2-thienyl)acryloyl]-2H-pyran-2-one
CID 135409945
2,2-Dimethyl-5-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
CID 2740391
(2E)-2-[(E)-1-methoxy-3-thiophen-2-ylprop-2-enylidene]-4-methylcyclopent-4-ene-1,3-dione
CID 16099221
methyl (2E,4E,6E)-3,5-dimethoxy-4-methyl-7-thiophen-2-ylhepta-2,4,6-trienoate
CID 44327959
Methyl 5-thiophen-2-ylpent-2-en-4-ynoate
CID 185054
Dimethyl [3-(2-thienyl)-2-propen-1-ylidene]malonate
CID 781578
(E)-Ethyl 3-(thiophen-2-yl)acrylate
CID 5372376

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-2-acetyl-4-methyl-5-thiophen-2-ylpenta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-2-acetyl-4-methyl-5-thiophen-2-ylpenta-2,4-dienoate (CID 5403793) is methyl (2Z,4E)-2-acetyl-4-methyl-5-thiophen-2-ylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-2-acetyl-4-methyl-5-thiophen-2-ylpenta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-2-acetyl-4-methyl-5-thiophen-2-ylpenta-2,4-dienoate is COC(=O)/C(=C\C(C)=C\c1cccs1)C(C)=O.
What is the InChIKey of methyl (2Z,4E)-2-acetyl-4-methyl-5-thiophen-2-ylpenta-2,4-dienoate?
The InChIKey is PSSYXVOLIQNVPA-FRQRXSQCSA-N. The full InChI is InChI=1S/C13H14O3S/c1-9(7-11-5-4-6-17-11)8-12(10(2)14)13(15)16-3/h4-8H,1-3H3/b9-7+,12-8-.
What are the key properties of methyl (2Z,4E)-2-acetyl-4-methyl-5-thiophen-2-ylpenta-2,4-dienoate?
methyl (2Z,4E)-2-acetyl-4-methyl-5-thiophen-2-ylpenta-2,4-dienoate has a molecular weight of 250.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-2-acetyl-4-methyl-5-thiophen-2-ylpenta-2,4-dienoate is sourced from PubChem (CID 5403793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).