ethyl 4-(5-chlorothiophen-3-yl)benzoate

C13H11ClO2S — CID 102259679

IUPACethyl 4-(5-chlorothiophen-3-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2csc(Cl)c2)cc1
InChIInChI=1S/C13H11ClO2S/c1-2-16-13(15)10-5-3-9(4-6-10)11-7-12(14)17-8-11/h3-8H,2H2,1H3
InChIKeySEVMCOMRGKFXMX-UHFFFAOYSA-N
MW266.75 g/mol
LogP4.25
Rot. Bonds3

About ethyl 4-(5-chlorothiophen-3-yl)benzoate

ethyl 4-(5-chlorothiophen-3-yl)benzoate (PubChem CID 102259679) has the molecular formula C13H11ClO2S and a molecular weight of 266.75 g/mol. Its IUPAC name is ethyl 4-(5-chlorothiophen-3-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(5-chlorothiophen-3-yl)benzoate
PubChem CID102259679
Molecular FormulaC13H11ClO2S
Molecular Weight266.75 g/mol
Exact Mass266.02
IUPAC Nameethyl 4-(5-chlorothiophen-3-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2csc(Cl)c2)cc1
InChIInChI=1S/C13H11ClO2S/c1-2-16-13(15)10-5-3-9(4-6-10)11-7-12(14)17-8-11/h3-8H,2H2,1H3
InChIKeySEVMCOMRGKFXMX-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-chlorothiophen-3-yl)benzoate?
The IUPAC name of ethyl 4-(5-chlorothiophen-3-yl)benzoate (CID 102259679) is ethyl 4-(5-chlorothiophen-3-yl)benzoate.
What is the SMILES notation for ethyl 4-(5-chlorothiophen-3-yl)benzoate?
The canonical SMILES for ethyl 4-(5-chlorothiophen-3-yl)benzoate is CCOC(=O)c1ccc(-c2csc(Cl)c2)cc1.
What is the InChIKey of ethyl 4-(5-chlorothiophen-3-yl)benzoate?
The InChIKey is SEVMCOMRGKFXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO2S/c1-2-16-13(15)10-5-3-9(4-6-10)11-7-12(14)17-8-11/h3-8H,2H2,1H3.
What are the key properties of ethyl 4-(5-chlorothiophen-3-yl)benzoate?
ethyl 4-(5-chlorothiophen-3-yl)benzoate has a molecular weight of 266.75 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-chlorothiophen-3-yl)benzoate is sourced from PubChem (CID 102259679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).