ethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate

C9H9ClO3S — CID 102764348

IUPACethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)c(Cl)s1
InChIInChI=1S/C9H9ClO3S/c1-3-13-9(12)7(11)6-4-5(2)8(10)14-6/h4H,3H2,1-2H3
InChIKeyITBUUTLCGGNONN-UHFFFAOYSA-N
MW232.69 g/mol
LogP2.46
Rot. Bonds3

About ethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate

ethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate (PubChem CID 102764348) has the molecular formula C9H9ClO3S and a molecular weight of 232.69 g/mol. Its IUPAC name is ethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate
PubChem CID102764348
Molecular FormulaC9H9ClO3S
Molecular Weight232.69 g/mol
Exact Mass232.00
IUPAC Nameethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)c(Cl)s1
InChIInChI=1S/C9H9ClO3S/c1-3-13-9(12)7(11)6-4-5(2)8(10)14-6/h4H,3H2,1-2H3
InChIKeyITBUUTLCGGNONN-UHFFFAOYSA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-1-(5-chloro-4-methylthiophen-2-yl)ethanone
CID 102762735
ethyl 2-(6-bromo-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072601
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate
CID 117358575
3-bicyclo[3.1.0]hexanyl-(5-chloro-4-methylthiophen-2-yl)methanone
CID 102762899
1-(5-chloro-4-methylthiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 102762845
1-(5-chloro-4-methylthiophen-2-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206875
ethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate
CID 102764305
4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 102763256
(5-chloro-4-methylthiophen-2-yl)-(5-methylthiophen-2-yl)methanone
CID 102762940
ethyl 2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetate;2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetic acid
CID 161014927

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate (CID 102764348) is ethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(C)c(Cl)s1.
What is the InChIKey of ethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate?
The InChIKey is ITBUUTLCGGNONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3S/c1-3-13-9(12)7(11)6-4-5(2)8(10)14-6/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate?
ethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate has a molecular weight of 232.69 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate is sourced from PubChem (CID 102764348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).