(2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate

C16H15BrO5S — CID 7837377

IUPAC(2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2cccs2)cc(Br)c1OC
InChIInChI=1S/C16H15BrO5S/c1-3-21-13-8-10(7-11(17)15(13)20-2)16(19)22-9-12(18)14-5-4-6-23-14/h4-8H,3,9H2,1-2H3
InChIKeyOLETWJRCUHDSNA-UHFFFAOYSA-N
MW399.26 g/mol
LogP3.96
Rot. Bonds7

About (2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate

(2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate (PubChem CID 7837377) has the molecular formula C16H15BrO5S and a molecular weight of 399.26 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate
PubChem CID7837377
Molecular FormulaC16H15BrO5S
Molecular Weight399.26 g/mol
Exact Mass397.98
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2cccs2)cc(Br)c1OC
InChIInChI=1S/C16H15BrO5S/c1-3-21-13-8-10(7-11(17)15(13)20-2)16(19)22-9-12(18)14-5-4-6-23-14/h4-8H,3,9H2,1-2H3
InChIKeyOLETWJRCUHDSNA-UHFFFAOYSA-N
XLogP3.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557961
(2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate
CID 9390793
[2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 18273018
[2-(cyclopropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7837372
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557938
3-bromo-5-ethoxy-4-methoxy-N-(2-thiophen-2-ylethyl)benzamide
CID 17473350
[2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 3269803
2-(4-methoxyphenyl)ethyl 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7899106
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 29183723
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 8879918
[(Z)-1-thiophen-2-ylethylideneamino] 3,4,5-triethoxybenzoate
CID 6160907
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557942

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate (CID 7837377) is (2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OCC(=O)c2cccs2)cc(Br)c1OC.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate?
The InChIKey is OLETWJRCUHDSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO5S/c1-3-21-13-8-10(7-11(17)15(13)20-2)16(19)22-9-12(18)14-5-4-6-23-14/h4-8H,3,9H2,1-2H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate?
(2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate has a molecular weight of 399.26 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 7837377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).