methyl 2-(5-but-3-enylthiophen-2-yl)acetate

C11H14O2S — CID 58973629

IUPACmethyl 2-(5-but-3-enylthiophen-2-yl)acetate
SMILESC=CCCc1ccc(CC(=O)OC)s1
InChIInChI=1S/C11H14O2S/c1-3-4-5-9-6-7-10(14-9)8-11(12)13-2/h3,6-7H,1,4-5,8H2,2H3
InChIKeyDKXHAKOMWMNAGG-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.58
Rot. Bonds5

About methyl 2-(5-but-3-enylthiophen-2-yl)acetate

methyl 2-(5-but-3-enylthiophen-2-yl)acetate (PubChem CID 58973629) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is methyl 2-(5-but-3-enylthiophen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-but-3-enylthiophen-2-yl)acetate
PubChem CID58973629
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Namemethyl 2-(5-but-3-enylthiophen-2-yl)acetate
SMILESC=CCCc1ccc(CC(=O)OC)s1
InChIInChI=1S/C11H14O2S/c1-3-4-5-9-6-7-10(14-9)8-11(12)13-2/h3,6-7H,1,4-5,8H2,2H3
InChIKeyDKXHAKOMWMNAGG-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-[[(5-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894584
methyl 2-[5-[2-[2-(dimethylcarbamoyl)-1,3-thiazol-4-yl]ethyl]thiophen-2-yl]acetate
CID 86617847
methyl 2-[5-[2-[2-(methylcarbamoyl)-1,3-thiazol-4-yl]ethyl]thiophen-2-yl]acetate
CID 148550465
methyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate
CID 82894176
methyl 2-[5-[(3-ethylpentan-3-ylamino)methyl]thiophen-2-yl]acetate
CID 82894379
methyl 2-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]thiophen-2-yl]acetate
CID 103923824
methyl 2-(5-sulfamoylthiophen-2-yl)acetate
CID 60753569
methyl 2-[5-[(3-ethylsulfanylpropylamino)methyl]thiophen-2-yl]acetate
CID 114247942
methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate
CID 82894116
methyl 2-[5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]thiophen-2-yl]acetate
CID 82894708
methyl 2-(5-butanoylthiophen-2-yl)acetate
CID 13224044
methyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate
CID 82887366

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-but-3-enylthiophen-2-yl)acetate?
The IUPAC name of methyl 2-(5-but-3-enylthiophen-2-yl)acetate (CID 58973629) is methyl 2-(5-but-3-enylthiophen-2-yl)acetate.
What is the SMILES notation for methyl 2-(5-but-3-enylthiophen-2-yl)acetate?
The canonical SMILES for methyl 2-(5-but-3-enylthiophen-2-yl)acetate is C=CCCc1ccc(CC(=O)OC)s1.
What is the InChIKey of methyl 2-(5-but-3-enylthiophen-2-yl)acetate?
The InChIKey is DKXHAKOMWMNAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-3-4-5-9-6-7-10(14-9)8-11(12)13-2/h3,6-7H,1,4-5,8H2,2H3.
What are the key properties of methyl 2-(5-but-3-enylthiophen-2-yl)acetate?
methyl 2-(5-but-3-enylthiophen-2-yl)acetate has a molecular weight of 210.30 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-but-3-enylthiophen-2-yl)acetate is sourced from PubChem (CID 58973629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).