ethyl 2-(4-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate

C13H11ClO5S — CID 115072696

IUPACethyl 2-(4-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1=C(C)c2c(Cl)cccc2S1(=O)=O
InChIInChI=1S/C13H11ClO5S/c1-3-19-13(16)11(15)12-7(2)10-8(14)5-4-6-9(10)20(12,17)18/h4-6H,3H2,1-2H3
InChIKeyYXPFMVQQQRXIQE-UHFFFAOYSA-N
MW314.75 g/mol
LogP1.99
Rot. Bonds3

About ethyl 2-(4-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate

ethyl 2-(4-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate (PubChem CID 115072696) has the molecular formula C13H11ClO5S and a molecular weight of 314.75 g/mol. Its IUPAC name is ethyl 2-(4-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate
PubChem CID115072696
Molecular FormulaC13H11ClO5S
Molecular Weight314.75 g/mol
Exact Mass314.00
IUPAC Nameethyl 2-(4-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1=C(C)c2c(Cl)cccc2S1(=O)=O
InChIInChI=1S/C13H11ClO5S/c1-3-19-13(16)11(15)12-7(2)10-8(14)5-4-6-9(10)20(12,17)18/h4-6H,3H2,1-2H3
InChIKeyYXPFMVQQQRXIQE-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-(6-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072780
ethyl 2-(3,6-dimethyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072778
2-amino-2-(4-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
CID 115072890
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257
ethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate
CID 15457856
ethyl (2E)-2-(4-chloro-1H-2,1-benzoxazol-3-ylidene)propanoate
CID 16726375
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
ethyl 2-(5,5-dioxophenothiazin-10-yl)-2-oxoacetate
CID 66507132
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate (CID 115072696) is ethyl 2-(4-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate is CCOC(=O)C(=O)C1=C(C)c2c(Cl)cccc2S1(=O)=O.
What is the InChIKey of ethyl 2-(4-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate?
The InChIKey is YXPFMVQQQRXIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO5S/c1-3-19-13(16)11(15)12-7(2)10-8(14)5-4-6-9(10)20(12,17)18/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate?
ethyl 2-(4-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-(4-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate is sourced from PubChem (CID 115072696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).