3-[2-(2-benzothiophen-5-yl)ethoxy]propanoic acid

C13H14O3S — CID 66751349

IUPAC3-[2-(2-benzothiophen-5-yl)ethoxy]propanoic acid
SMILESO=C(O)CCOCCc1ccc2cscc2c1
InChIInChI=1S/C13H14O3S/c14-13(15)4-6-16-5-3-10-1-2-11-8-17-9-12(11)7-10/h1-2,7-9H,3-6H2,(H,14,15)
InChIKeyYGOYAKIKVVDTRQ-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.94
Rot. Bonds6

About 3-[2-(2-benzothiophen-5-yl)ethoxy]propanoic acid

3-[2-(2-benzothiophen-5-yl)ethoxy]propanoic acid (PubChem CID 66751349) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-[2-(2-benzothiophen-5-yl)ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-benzothiophen-5-yl)ethoxy]propanoic acid
PubChem CID66751349
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name3-[2-(2-benzothiophen-5-yl)ethoxy]propanoic acid
SMILESO=C(O)CCOCCc1ccc2cscc2c1
InChIInChI=1S/C13H14O3S/c14-13(15)4-6-16-5-3-10-1-2-11-8-17-9-12(11)7-10/h1-2,7-9H,3-6H2,(H,14,15)
InChIKeyYGOYAKIKVVDTRQ-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-bromophenyl)ethoxy]propanoic acid
CID 68701118
3-[2-(3-fluorophenyl)ethoxy]propanoic acid
CID 59296248
3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid
CID 59296246
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372
3-(6-ethylnaphthalen-2-yl)propanoic acid
CID 144687708
3-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]propanoic acid
CID 13225972
2-[3-(2-thiophen-3-ylethoxy)propanoylamino]prop-2-enoic acid
CID 101213474
3-[2-(2,5-difluorophenyl)ethoxy]propanoic acid
CID 94768590
3-[2-[3-(2-naphthalen-2-ylethoxy)phenyl]ethylamino]propanoic acid
CID 23121301
3-(1H-indol-6-yl)propanoic acid
CID 23178857
10-naphthalen-2-yldecanoic acid
CID 21478009

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-benzothiophen-5-yl)ethoxy]propanoic acid?
The IUPAC name of 3-[2-(2-benzothiophen-5-yl)ethoxy]propanoic acid (CID 66751349) is 3-[2-(2-benzothiophen-5-yl)ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-(2-benzothiophen-5-yl)ethoxy]propanoic acid?
The canonical SMILES for 3-[2-(2-benzothiophen-5-yl)ethoxy]propanoic acid is O=C(O)CCOCCc1ccc2cscc2c1.
What is the InChIKey of 3-[2-(2-benzothiophen-5-yl)ethoxy]propanoic acid?
The InChIKey is YGOYAKIKVVDTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c14-13(15)4-6-16-5-3-10-1-2-11-8-17-9-12(11)7-10/h1-2,7-9H,3-6H2,(H,14,15).
What are the key properties of 3-[2-(2-benzothiophen-5-yl)ethoxy]propanoic acid?
3-[2-(2-benzothiophen-5-yl)ethoxy]propanoic acid has a molecular weight of 250.32 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-benzothiophen-5-yl)ethoxy]propanoic acid is sourced from PubChem (CID 66751349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).