ethyl 2-(2-benzothiophen-1-yl)acetate

C12H12O2S — CID 125467853

IUPACethyl 2-(2-benzothiophen-1-yl)acetate
SMILESCCOC(=O)Cc1scc2ccccc12
InChIInChI=1S/C12H12O2S/c1-2-14-12(13)7-11-10-6-4-3-5-9(10)8-15-11/h3-6,8H,2,7H2,1H3
InChIKeyPNTZBAXRMAIGEB-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.01
Rot. Bonds3

About ethyl 2-(2-benzothiophen-1-yl)acetate

ethyl 2-(2-benzothiophen-1-yl)acetate (PubChem CID 125467853) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is ethyl 2-(2-benzothiophen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-benzothiophen-1-yl)acetate
PubChem CID125467853
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Nameethyl 2-(2-benzothiophen-1-yl)acetate
SMILESCCOC(=O)Cc1scc2ccccc12
InChIInChI=1S/C12H12O2S/c1-2-14-12(13)7-11-10-6-4-3-5-9(10)8-15-11/h3-6,8H,2,7H2,1H3
InChIKeyPNTZBAXRMAIGEB-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-benzothiophen-1-yl)acetate?
The IUPAC name of ethyl 2-(2-benzothiophen-1-yl)acetate (CID 125467853) is ethyl 2-(2-benzothiophen-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-benzothiophen-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-benzothiophen-1-yl)acetate is CCOC(=O)Cc1scc2ccccc12.
What is the InChIKey of ethyl 2-(2-benzothiophen-1-yl)acetate?
The InChIKey is PNTZBAXRMAIGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-2-14-12(13)7-11-10-6-4-3-5-9(10)8-15-11/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 2-(2-benzothiophen-1-yl)acetate?
ethyl 2-(2-benzothiophen-1-yl)acetate has a molecular weight of 220.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-benzothiophen-1-yl)acetate is sourced from PubChem (CID 125467853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).