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

C13H11ClO5S — CID 115072780

IUPACethyl 2-(6-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1=C(C)c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C13H11ClO5S/c1-3-19-13(16)11(15)12-7(2)9-5-4-8(14)6-10(9)20(12,17)18/h4-6H,3H2,1-2H3
InChIKeyHLJDWKYEZYVQBP-UHFFFAOYSA-N
MW314.75 g/mol
LogP1.99
Rot. Bonds3

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

ethyl 2-(6-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate (PubChem CID 115072780) has the molecular formula C13H11ClO5S and a molecular weight of 314.75 g/mol. Its IUPAC name is ethyl 2-(6-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate
PubChem CID115072780
Molecular FormulaC13H11ClO5S
Molecular Weight314.75 g/mol
Exact Mass314.00
IUPAC Nameethyl 2-(6-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1=C(C)c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C13H11ClO5S/c1-3-19-13(16)11(15)12-7(2)9-5-4-8(14)6-10(9)20(12,17)18/h4-6H,3H2,1-2H3
InChIKeyHLJDWKYEZYVQBP-UHFFFAOYSA-N
XLogP1.99
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3,6-dimethyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072778
ethyl 2-(4-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072696
ethyl 2-(5-chloro-2-iodophenyl)-2-oxoacetate
CID 139220418
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
6-chloro-N,N,3-trimethyl-1,1-dioxo-1-benzothiophen-2-amine
CID 67745062
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate
CID 117374756
(E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate
CID 134098750
ethyl 2-(5-chloro-2-hydroxyphenyl)-2-iminoacetate
CID 169171167
ethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate
CID 91656412
ethyl (Z)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 11723335

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(6-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate (CID 115072780) is ethyl 2-(6-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(6-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(6-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate is CCOC(=O)C(=O)C1=C(C)c2ccc(Cl)cc2S1(=O)=O.
What is the InChIKey of ethyl 2-(6-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate?
The InChIKey is HLJDWKYEZYVQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO5S/c1-3-19-13(16)11(15)12-7(2)9-5-4-8(14)6-10(9)20(12,17)18/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(6-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate?
ethyl 2-(6-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate has a molecular weight of 314.75 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate is sourced from PubChem (CID 115072780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).