methyl 2-[2-(3-thiophen-3-ylphenoxy)ethoxy]propanoate

C16H18O4S — CID 19917015

IUPACmethyl 2-[2-(3-thiophen-3-ylphenoxy)ethoxy]propanoate
SMILESCOC(=O)C(C)OCCOc1cccc(-c2ccsc2)c1
InChIInChI=1S/C16H18O4S/c1-12(16(17)18-2)19-7-8-20-15-5-3-4-13(10-15)14-6-9-21-11-14/h3-6,9-12H,7-8H2,1-2H3
InChIKeyBSPAFIHAUVGVBA-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.37
Rot. Bonds7

About methyl 2-[2-(3-thiophen-3-ylphenoxy)ethoxy]propanoate

methyl 2-[2-(3-thiophen-3-ylphenoxy)ethoxy]propanoate (PubChem CID 19917015) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is methyl 2-[2-(3-thiophen-3-ylphenoxy)ethoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(3-thiophen-3-ylphenoxy)ethoxy]propanoate
PubChem CID19917015
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Namemethyl 2-[2-(3-thiophen-3-ylphenoxy)ethoxy]propanoate
SMILESCOC(=O)C(C)OCCOc1cccc(-c2ccsc2)c1
InChIInChI=1S/C16H18O4S/c1-12(16(17)18-2)19-7-8-20-15-5-3-4-13(10-15)14-6-9-21-11-14/h3-6,9-12H,7-8H2,1-2H3
InChIKeyBSPAFIHAUVGVBA-UHFFFAOYSA-N
XLogP3.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-thiophen-3-ylphenoxy)ethoxy]acetaldehyde
CID 54097921
3-(3-pent-4-enoxyphenyl)thiophene
CID 19086978
N-ethyl-2-[2-(3-thiophen-3-ylphenoxy)ethylsulfanyl]ethanamine
CID 19917000
methyl (2R)-2-(4-thiophen-3-ylphenyl)propanoate
CID 76968567
methyl 2-(3-thiophen-3-ylphenyl)acetate
CID 141177375
[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methanol
CID 54262502
2-(3-thiophen-3-ylanilino)butanamide
CID 56788857
(2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid
CID 104876454
methyl 2-(3-ethoxyphenoxy)propanoate
CID 62338439
6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol
CID 54362824
N-[3-[3-(3-aminophenyl)phenoxy]propyl]acetamide
CID 162362116
methyl 2-[3-(2-methoxyethoxy)anilino]butanoate
CID 115353122

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-thiophen-3-ylphenoxy)ethoxy]propanoate?
The IUPAC name of methyl 2-[2-(3-thiophen-3-ylphenoxy)ethoxy]propanoate (CID 19917015) is methyl 2-[2-(3-thiophen-3-ylphenoxy)ethoxy]propanoate.
What is the SMILES notation for methyl 2-[2-(3-thiophen-3-ylphenoxy)ethoxy]propanoate?
The canonical SMILES for methyl 2-[2-(3-thiophen-3-ylphenoxy)ethoxy]propanoate is COC(=O)C(C)OCCOc1cccc(-c2ccsc2)c1.
What is the InChIKey of methyl 2-[2-(3-thiophen-3-ylphenoxy)ethoxy]propanoate?
The InChIKey is BSPAFIHAUVGVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-12(16(17)18-2)19-7-8-20-15-5-3-4-13(10-15)14-6-9-21-11-14/h3-6,9-12H,7-8H2,1-2H3.
What are the key properties of methyl 2-[2-(3-thiophen-3-ylphenoxy)ethoxy]propanoate?
methyl 2-[2-(3-thiophen-3-ylphenoxy)ethoxy]propanoate has a molecular weight of 306.38 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-thiophen-3-ylphenoxy)ethoxy]propanoate is sourced from PubChem (CID 19917015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).