ethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate

C12H12O3S — CID 117345026

IUPACethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc2c1CCS2
InChIInChI=1S/C12H12O3S/c1-2-15-12(14)11(13)9-4-3-5-10-8(9)6-7-16-10/h3-5H,2,6-7H2,1H3
InChIKeyVOELJSKSEJNLOD-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.08
Rot. Bonds3

About ethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate

ethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate (PubChem CID 117345026) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate
PubChem CID117345026
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Nameethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc2c1CCS2
InChIInChI=1S/C12H12O3S/c1-2-15-12(14)11(13)9-4-3-5-10-8(9)6-7-16-10/h3-5H,2,6-7H2,1H3
InChIKeyVOELJSKSEJNLOD-UHFFFAOYSA-N
XLogP2.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-oxoacetate
CID 117419730
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826
ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate
CID 11481719
ethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate
CID 117383260
ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
CID 174607647
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate
CID 117420619
ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
CID 91658528
ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate
CID 91658503
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate
CID 117378467
ethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate
CID 22334682

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate (CID 117345026) is ethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cccc2c1CCS2.
What is the InChIKey of ethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate?
The InChIKey is VOELJSKSEJNLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-2-15-12(14)11(13)9-4-3-5-10-8(9)6-7-16-10/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate?
ethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate has a molecular weight of 236.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate is sourced from PubChem (CID 117345026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).