ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate

C14H16O2S — CID 15816638

IUPACethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate
SMILESCCOC(=O)Cc1csc2ccc(CC)cc12
InChIInChI=1S/C14H16O2S/c1-3-10-5-6-13-12(7-10)11(9-17-13)8-14(15)16-4-2/h5-7,9H,3-4,8H2,1-2H3
InChIKeyXFYFBTGDESEZAZ-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.57
Rot. Bonds4

About ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate

ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate (PubChem CID 15816638) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate
PubChem CID15816638
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Nameethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate
SMILESCCOC(=O)Cc1csc2ccc(CC)cc12
InChIInChI=1S/C14H16O2S/c1-3-10-5-6-13-12(7-10)11(9-17-13)8-14(15)16-4-2/h5-7,9H,3-4,8H2,1-2H3
InChIKeyXFYFBTGDESEZAZ-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-ethyl-1-benzothiophen-3-yl)ethanamine;hydrochloride
CID 21469698
ethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate
CID 131734527
ethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane
CID 139561752
ethyl 2-(4-fluoro-1-benzothiophen-3-yl)acetate
CID 86137864
ethyl 2-(5-fluoro-7-methyl-1-benzothiophen-3-yl)acetate
CID 135380465
2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid
CID 174463090
ethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(2-methylpropyl)phenyl]acetate
CID 140674159
methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate
CID 58828756
ethyl 2,4,6-triethylbenzoate
CID 12702183
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
5-bromo-3-ethyl-1-benzothiophene
CID 11708535
2-amino-4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid
CID 70297607

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate?
The IUPAC name of ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate (CID 15816638) is ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate is CCOC(=O)Cc1csc2ccc(CC)cc12.
What is the InChIKey of ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate?
The InChIKey is XFYFBTGDESEZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-3-10-5-6-13-12(7-10)11(9-17-13)8-14(15)16-4-2/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate?
ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate has a molecular weight of 248.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate is sourced from PubChem (CID 15816638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).