diethyl 2-bromo-5-thiophen-2-ylbenzene-1,4-dicarboxylate

C16H15BrO4S — CID 90040988

IUPACdiethyl 2-bromo-5-thiophen-2-ylbenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)c(C(=O)OCC)cc1Br
InChIInChI=1S/C16H15BrO4S/c1-3-20-15(18)11-9-13(17)12(16(19)21-4-2)8-10(11)14-6-5-7-22-14/h5-9H,3-4H2,1-2H3
InChIKeyCOYQOMNBXXMDFC-UHFFFAOYSA-N
MW383.26 g/mol
LogP4.53
Rot. Bonds5

About diethyl 2-bromo-5-thiophen-2-ylbenzene-1,4-dicarboxylate

diethyl 2-bromo-5-thiophen-2-ylbenzene-1,4-dicarboxylate (PubChem CID 90040988) has the molecular formula C16H15BrO4S and a molecular weight of 383.26 g/mol. Its IUPAC name is diethyl 2-bromo-5-thiophen-2-ylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-bromo-5-thiophen-2-ylbenzene-1,4-dicarboxylate
PubChem CID90040988
Molecular FormulaC16H15BrO4S
Molecular Weight383.26 g/mol
Exact Mass381.99
IUPAC Namediethyl 2-bromo-5-thiophen-2-ylbenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)c(C(=O)OCC)cc1Br
InChIInChI=1S/C16H15BrO4S/c1-3-20-15(18)11-9-13(17)12(16(19)21-4-2)8-10(11)14-6-5-7-22-14/h5-9H,3-4H2,1-2H3
InChIKeyCOYQOMNBXXMDFC-UHFFFAOYSA-N
XLogP4.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-bromo-5-thiophen-2-ylbenzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2-bromo-5-thiophen-2-ylbenzene-1,4-dicarboxylate (CID 90040988) is diethyl 2-bromo-5-thiophen-2-ylbenzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2-bromo-5-thiophen-2-ylbenzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2-bromo-5-thiophen-2-ylbenzene-1,4-dicarboxylate is CCOC(=O)c1cc(-c2cccs2)c(C(=O)OCC)cc1Br.
What is the InChIKey of diethyl 2-bromo-5-thiophen-2-ylbenzene-1,4-dicarboxylate?
The InChIKey is COYQOMNBXXMDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4S/c1-3-20-15(18)11-9-13(17)12(16(19)21-4-2)8-10(11)14-6-5-7-22-14/h5-9H,3-4H2,1-2H3.
What are the key properties of diethyl 2-bromo-5-thiophen-2-ylbenzene-1,4-dicarboxylate?
diethyl 2-bromo-5-thiophen-2-ylbenzene-1,4-dicarboxylate has a molecular weight of 383.26 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-bromo-5-thiophen-2-ylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 90040988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).