[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate

C18H20BrNO5S — CID 29183723

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OCC(=O)NCc2cccs2)cc1OC
InChIInChI=1S/C18H20BrNO5S/c1-3-6-24-17-14(19)8-12(9-15(17)23-2)18(22)25-11-16(21)20-10-13-5-4-7-26-13/h4-5,7-9H,3,6,10-11H2,1-2H3,(H,20,21)
InChIKeyKLWHMVNCUAMSPL-UHFFFAOYSA-N
MW442.33 g/mol
LogP3.78
Rot. Bonds9

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate (PubChem CID 29183723) has the molecular formula C18H20BrNO5S and a molecular weight of 442.33 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate
PubChem CID29183723
Molecular FormulaC18H20BrNO5S
Molecular Weight442.33 g/mol
Exact Mass441.02
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OCC(=O)NCc2cccs2)cc1OC
InChIInChI=1S/C18H20BrNO5S/c1-3-6-24-17-14(19)8-12(9-15(17)23-2)18(22)25-11-16(21)20-10-13-5-4-7-26-13/h4-5,7-9H,3,6,10-11H2,1-2H3,(H,20,21)
InChIKeyKLWHMVNCUAMSPL-UHFFFAOYSA-N
XLogP3.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35794749
[2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774320
[2-(2-ethoxyanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774318
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35862454
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 7456674
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774326
N'-(3-bromo-5-methoxy-4-propoxybenzoyl)thiophene-2-carbohydrazide
CID 9479373
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 2559326
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8848070
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974346
3-bromo-N,5-dimethoxy-4-propoxybenzamide
CID 51279320
[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634729

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate (CID 29183723) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate is CCCOc1c(Br)cc(C(=O)OCC(=O)NCc2cccs2)cc1OC.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
The InChIKey is KLWHMVNCUAMSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO5S/c1-3-6-24-17-14(19)8-12(9-15(17)23-2)18(22)25-11-16(21)20-10-13-5-4-7-26-13/h4-5,7-9H,3,6,10-11H2,1-2H3,(H,20,21).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate has a molecular weight of 442.33 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate is sourced from PubChem (CID 29183723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).