ethyl 2-(3,7-dimethyl-1-benzothiophen-2-yl)-2-oxoacetate

C14H14O3S — CID 115072814

IUPACethyl 2-(3,7-dimethyl-1-benzothiophen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1sc2c(C)cccc2c1C
InChIInChI=1S/C14H14O3S/c1-4-17-14(16)11(15)13-9(3)10-7-5-6-8(2)12(10)18-13/h5-7H,4H2,1-3H3
InChIKeyBEKAOYLMTACMQK-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.26
Rot. Bonds3

About ethyl 2-(3,7-dimethyl-1-benzothiophen-2-yl)-2-oxoacetate

ethyl 2-(3,7-dimethyl-1-benzothiophen-2-yl)-2-oxoacetate (PubChem CID 115072814) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is ethyl 2-(3,7-dimethyl-1-benzothiophen-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3,7-dimethyl-1-benzothiophen-2-yl)-2-oxoacetate
PubChem CID115072814
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Nameethyl 2-(3,7-dimethyl-1-benzothiophen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1sc2c(C)cccc2c1C
InChIInChI=1S/C14H14O3S/c1-4-17-14(16)11(15)13-9(3)10-7-5-6-8(2)12(10)18-13/h5-7H,4H2,1-3H3
InChIKeyBEKAOYLMTACMQK-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(3,7-dimethyl-1-benzothiophen-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

ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257
ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072689
ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate
CID 115072795
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826
ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 116924381
3-amino-N,N,7-trimethyl-1-benzothiophene-2-carboxamide
CID 107112801
3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 107113411
4,6-dimethyldibenzothiophene
CID 161055331
3-amino-7-methyl-N-pentan-2-yl-1-benzothiophene-2-carboxamide
CID 107112763
3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107113207
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,7-dimethyl-1-benzothiophen-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3,7-dimethyl-1-benzothiophen-2-yl)-2-oxoacetate (CID 115072814) is ethyl 2-(3,7-dimethyl-1-benzothiophen-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3,7-dimethyl-1-benzothiophen-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3,7-dimethyl-1-benzothiophen-2-yl)-2-oxoacetate is CCOC(=O)C(=O)c1sc2c(C)cccc2c1C.
What is the InChIKey of ethyl 2-(3,7-dimethyl-1-benzothiophen-2-yl)-2-oxoacetate?
The InChIKey is BEKAOYLMTACMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-4-17-14(16)11(15)13-9(3)10-7-5-6-8(2)12(10)18-13/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-(3,7-dimethyl-1-benzothiophen-2-yl)-2-oxoacetate?
ethyl 2-(3,7-dimethyl-1-benzothiophen-2-yl)-2-oxoacetate has a molecular weight of 262.33 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,7-dimethyl-1-benzothiophen-2-yl)-2-oxoacetate is sourced from PubChem (CID 115072814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).