ethyl 2-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)-2-oxoacetate

C12H11ClO4S — CID 67529416

IUPACethyl 2-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CCc2sc(Cl)cc2C1=O
InChIInChI=1S/C12H11ClO4S/c1-2-17-12(16)11(15)6-3-4-8-7(10(6)14)5-9(13)18-8/h5-6H,2-4H2,1H3
InChIKeyCETZYIXBCBGLHZ-UHFFFAOYSA-N
MW286.74 g/mol
LogP2.28
Rot. Bonds3

About ethyl 2-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)-2-oxoacetate

ethyl 2-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)-2-oxoacetate (PubChem CID 67529416) has the molecular formula C12H11ClO4S and a molecular weight of 286.74 g/mol. Its IUPAC name is ethyl 2-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)-2-oxoacetate
PubChem CID67529416
Molecular FormulaC12H11ClO4S
Molecular Weight286.74 g/mol
Exact Mass286.01
IUPAC Nameethyl 2-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CCc2sc(Cl)cc2C1=O
InChIInChI=1S/C12H11ClO4S/c1-2-17-12(16)11(15)6-3-4-8-7(10(6)14)5-9(13)18-8/h5-6H,2-4H2,1H3
InChIKeyCETZYIXBCBGLHZ-UHFFFAOYSA-N
XLogP2.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)-2-oxoacetate (CID 67529416) is ethyl 2-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)-2-oxoacetate is CCOC(=O)C(=O)C1CCc2sc(Cl)cc2C1=O.
What is the InChIKey of ethyl 2-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)-2-oxoacetate?
The InChIKey is CETZYIXBCBGLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4S/c1-2-17-12(16)11(15)6-3-4-8-7(10(6)14)5-9(13)18-8/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 2-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)-2-oxoacetate?
ethyl 2-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)-2-oxoacetate has a molecular weight of 286.74 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)-2-oxoacetate is sourced from PubChem (CID 67529416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).