ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate

C11H7Cl3O2S — CID 132590861

IUPACethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C11H7Cl3O2S/c1-2-16-11(15)10-9(14)8-6(13)3-5(12)4-7(8)17-10/h3-4H,2H2,1H3
InChIKeyWLFBRBXQGAOZAA-UHFFFAOYSA-N
MW309.60 g/mol
LogP5.04
Rot. Bonds2

About ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate

ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate (PubChem CID 132590861) has the molecular formula C11H7Cl3O2S and a molecular weight of 309.60 g/mol. Its IUPAC name is ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate
PubChem CID132590861
Molecular FormulaC11H7Cl3O2S
Molecular Weight309.60 g/mol
Exact Mass307.92
IUPAC Nameethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C11H7Cl3O2S/c1-2-16-11(15)10-9(14)8-6(13)3-5(12)4-7(8)17-10/h3-4H,2H2,1H3
InChIKeyWLFBRBXQGAOZAA-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.60
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

ethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate
CID 56558671
ethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 23989685
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 23990740
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 23987704
[2-(4-cyanoanilino)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 23882897
ethyl 2,4,6-trichlorobenzoate
CID 91733956
1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 2402798
ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate
CID 831402
methyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate
CID 112794771
N-(2-amino-1-cyclopropylethyl)-3,4,6-trichloro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119614762
3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 2222533
3,4,6-trichloro-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 47100241

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate (CID 132590861) is ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl.
What is the InChIKey of ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
The InChIKey is WLFBRBXQGAOZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl3O2S/c1-2-16-11(15)10-9(14)8-6(13)3-5(12)4-7(8)17-10/h3-4H,2H2,1H3.
What are the key properties of ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate has a molecular weight of 309.60 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 132590861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).