ethyl 2-(3-acetyl-1-benzothiophen-2-yl)acetate

C14H14O3S — CID 14638082

IUPACethyl 2-(3-acetyl-1-benzothiophen-2-yl)acetate
SMILESCCOC(=O)Cc1sc2ccccc2c1C(C)=O
InChIInChI=1S/C14H14O3S/c1-3-17-13(16)8-12-14(9(2)15)10-6-4-5-7-11(10)18-12/h4-7H,3,8H2,1-2H3
InChIKeyHNEBDRVBMYBFKV-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.21
Rot. Bonds4

About ethyl 2-(3-acetyl-1-benzothiophen-2-yl)acetate

ethyl 2-(3-acetyl-1-benzothiophen-2-yl)acetate (PubChem CID 14638082) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is ethyl 2-(3-acetyl-1-benzothiophen-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-acetyl-1-benzothiophen-2-yl)acetate
PubChem CID14638082
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Nameethyl 2-(3-acetyl-1-benzothiophen-2-yl)acetate
SMILESCCOC(=O)Cc1sc2ccccc2c1C(C)=O
InChIInChI=1S/C14H14O3S/c1-3-17-13(16)8-12-14(9(2)15)10-6-4-5-7-11(10)18-12/h4-7H,3,8H2,1-2H3
InChIKeyHNEBDRVBMYBFKV-UHFFFAOYSA-N
XLogP3.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-acetyl-1-benzothiophen-2-yl)acetate?
The IUPAC name of ethyl 2-(3-acetyl-1-benzothiophen-2-yl)acetate (CID 14638082) is ethyl 2-(3-acetyl-1-benzothiophen-2-yl)acetate.
What is the SMILES notation for ethyl 2-(3-acetyl-1-benzothiophen-2-yl)acetate?
The canonical SMILES for ethyl 2-(3-acetyl-1-benzothiophen-2-yl)acetate is CCOC(=O)Cc1sc2ccccc2c1C(C)=O.
What is the InChIKey of ethyl 2-(3-acetyl-1-benzothiophen-2-yl)acetate?
The InChIKey is HNEBDRVBMYBFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-3-17-13(16)8-12-14(9(2)15)10-6-4-5-7-11(10)18-12/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(3-acetyl-1-benzothiophen-2-yl)acetate?
ethyl 2-(3-acetyl-1-benzothiophen-2-yl)acetate has a molecular weight of 262.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-acetyl-1-benzothiophen-2-yl)acetate is sourced from PubChem (CID 14638082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).