ethyl (E)-3-(1-thiophen-2-ylethenyl)hept-2-enoate

C15H20O2S — CID 11207797

IUPACethyl (E)-3-(1-thiophen-2-ylethenyl)hept-2-enoate
SMILESC=C(/C(=C/C(=O)OCC)CCCC)c1cccs1
InChIInChI=1S/C15H20O2S/c1-4-6-8-13(11-15(16)17-5-2)12(3)14-9-7-10-18-14/h7,9-11H,3-6,8H2,1-2H3/b13-11+
InChIKeyBPMBSNNTNCUFSY-ACCUITESSA-N
MW264.39 g/mol
LogP4.44
Rot. Bonds7

About ethyl (E)-3-(1-thiophen-2-ylethenyl)hept-2-enoate

ethyl (E)-3-(1-thiophen-2-ylethenyl)hept-2-enoate (PubChem CID 11207797) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is ethyl (E)-3-(1-thiophen-2-ylethenyl)hept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1-thiophen-2-ylethenyl)hept-2-enoate
PubChem CID11207797
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Nameethyl (E)-3-(1-thiophen-2-ylethenyl)hept-2-enoate
SMILESC=C(/C(=C/C(=O)OCC)CCCC)c1cccs1
InChIInChI=1S/C15H20O2S/c1-4-6-8-13(11-15(16)17-5-2)12(3)14-9-7-10-18-14/h7,9-11H,3-6,8H2,1-2H3/b13-11+
InChIKeyBPMBSNNTNCUFSY-ACCUITESSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 54.44
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 4-bromo-3-thiophen-2-ylbut-2-enoate
CID 66725880
ethyl (E)-2-methyl-3-(1-thiophen-2-ylethenylsulfanyl)hept-2-enoate
CID 143290624
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
ethyl (2R)-2-[methyl(thiophene-2-carbonyl)amino]-3-phenylpropanoate
CID 95330103
2-thiophen-2-ylprop-2-enoyl chloride
CID 22601205
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
N-butylthiophene-2-carbohydrazide
CID 54350563
heptyl thiophene-2-carboxylate
CID 574115
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
ethyl 3-formamido-4-thiophen-2-ylpent-4-enoate
CID 142178810
lithium;bis(trimethylsilyl)azanide;ethyl 2-thiophen-2-ylbut-2-enoate
CID 173369707

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1-thiophen-2-ylethenyl)hept-2-enoate?
The IUPAC name of ethyl (E)-3-(1-thiophen-2-ylethenyl)hept-2-enoate (CID 11207797) is ethyl (E)-3-(1-thiophen-2-ylethenyl)hept-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1-thiophen-2-ylethenyl)hept-2-enoate?
The canonical SMILES for ethyl (E)-3-(1-thiophen-2-ylethenyl)hept-2-enoate is C=C(/C(=C/C(=O)OCC)CCCC)c1cccs1.
What is the InChIKey of ethyl (E)-3-(1-thiophen-2-ylethenyl)hept-2-enoate?
The InChIKey is BPMBSNNTNCUFSY-ACCUITESSA-N. The full InChI is InChI=1S/C15H20O2S/c1-4-6-8-13(11-15(16)17-5-2)12(3)14-9-7-10-18-14/h7,9-11H,3-6,8H2,1-2H3/b13-11+.
What are the key properties of ethyl (E)-3-(1-thiophen-2-ylethenyl)hept-2-enoate?
ethyl (E)-3-(1-thiophen-2-ylethenyl)hept-2-enoate has a molecular weight of 264.39 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1-thiophen-2-ylethenyl)hept-2-enoate is sourced from PubChem (CID 11207797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).