ethyl 2-(3,6-dimethyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate

C14H14O5S — CID 115072778

IUPACethyl 2-(3,6-dimethyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1=C(C)c2ccc(C)cc2S1(=O)=O
InChIInChI=1S/C14H14O5S/c1-4-19-14(16)12(15)13-9(3)10-6-5-8(2)7-11(10)20(13,17)18/h5-7H,4H2,1-3H3
InChIKeyWSFMOALHPALBKS-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.65
Rot. Bonds3

About ethyl 2-(3,6-dimethyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate

ethyl 2-(3,6-dimethyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate (PubChem CID 115072778) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is ethyl 2-(3,6-dimethyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3,6-dimethyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate
PubChem CID115072778
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Nameethyl 2-(3,6-dimethyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1=C(C)c2ccc(C)cc2S1(=O)=O
InChIInChI=1S/C14H14O5S/c1-4-19-14(16)12(15)13-9(3)10-6-5-8(2)7-11(10)20(13,17)18/h5-7H,4H2,1-3H3
InChIKeyWSFMOALHPALBKS-UHFFFAOYSA-N
XLogP1.65
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,6-dimethyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3,6-dimethyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate (CID 115072778) is ethyl 2-(3,6-dimethyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3,6-dimethyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3,6-dimethyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate is CCOC(=O)C(=O)C1=C(C)c2ccc(C)cc2S1(=O)=O.
What is the InChIKey of ethyl 2-(3,6-dimethyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate?
The InChIKey is WSFMOALHPALBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-4-19-14(16)12(15)13-9(3)10-6-5-8(2)7-11(10)20(13,17)18/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-(3,6-dimethyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate?
ethyl 2-(3,6-dimethyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate has a molecular weight of 294.33 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,6-dimethyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate is sourced from PubChem (CID 115072778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).