ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate

C15H14O2S — CID 23650873

IUPACethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/c1cc2ccccc2s1
InChIInChI=1S/C15H14O2S/c1-2-17-15(16)10-6-4-8-13-11-12-7-3-5-9-14(12)18-13/h3-11H,2H2,1H3/b8-4+,10-6+
InChIKeyJKFFNNCTWGPGGH-GZFKCFCKSA-N
MW258.34 g/mol
LogP4.03
Rot. Bonds4

About ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate

ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate (PubChem CID 23650873) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate
PubChem CID23650873
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Nameethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/c1cc2ccccc2s1
InChIInChI=1S/C15H14O2S/c1-2-17-15(16)10-6-4-8-13-11-12-7-3-5-9-14(12)18-13/h3-11H,2H2,1H3/b8-4+,10-6+
InChIKeyJKFFNNCTWGPGGH-GZFKCFCKSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate
CID 14696267
3-(1-benzothiophen-2-yl)prop-2-enamide
CID 169481889
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
methyl 4-(1-benzothiophen-2-yl)but-3-enoate
CID 170501008
ethyl (2E,4E)-5-(2-methoxyphenyl)penta-2,4-dienoate
CID 87212228
ethyl 5-(2-chlorophenyl)penta-2,4-dienoate
CID 91012118
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
CID 11371089
CID 11371089
2-[(E)-pent-1-enyl]-1-benzothiophene
CID 56648426
[(E)-3-(5-methyl-1-benzothiophen-2-yl)prop-2-enyl] (E)-4-oxo-4-phenylbut-2-enoate
CID 101174267
ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate
CID 67918737
ethyl (2E,4E)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]penta-2,4-dienoate
CID 162429677

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate (CID 23650873) is ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate is CCOC(=O)/C=C/C=C/c1cc2ccccc2s1.
What is the InChIKey of ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate?
The InChIKey is JKFFNNCTWGPGGH-GZFKCFCKSA-N. The full InChI is InChI=1S/C15H14O2S/c1-2-17-15(16)10-6-4-8-13-11-12-7-3-5-9-14(12)18-13/h3-11H,2H2,1H3/b8-4+,10-6+.
What are the key properties of ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate?
ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate has a molecular weight of 258.34 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate is sourced from PubChem (CID 23650873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).