[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate

C14H11BrO4S — CID 2640714

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)c2ccc(Br)s2)c1
InChIInChI=1S/C14H11BrO4S/c1-18-10-4-2-3-9(7-10)14(17)19-8-11(16)12-5-6-13(15)20-12/h2-7H,8H2,1H3
InChIKeyVUQDBFUFBZVYCW-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.56
Rot. Bonds5

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate (PubChem CID 2640714) has the molecular formula C14H11BrO4S and a molecular weight of 355.21 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate
PubChem CID2640714
Molecular FormulaC14H11BrO4S
Molecular Weight355.21 g/mol
Exact Mass353.96
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)c2ccc(Br)s2)c1
InChIInChI=1S/C14H11BrO4S/c1-18-10-4-2-3-9(7-10)14(17)19-8-11(16)12-5-6-13(15)20-12/h2-7H,8H2,1H3
InChIKeyVUQDBFUFBZVYCW-UHFFFAOYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate (CID 2640714) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)c2ccc(Br)s2)c1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate?
The InChIKey is VUQDBFUFBZVYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO4S/c1-18-10-4-2-3-9(7-10)14(17)19-8-11(16)12-5-6-13(15)20-12/h2-7H,8H2,1H3.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate has a molecular weight of 355.21 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate is sourced from PubChem (CID 2640714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).