3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide

C13H18BrNO2S — CID 79380946

IUPAC3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
SMILESCCN(CC(C)(C)O)C(=O)C=Cc1ccc(Br)s1
InChIInChI=1S/C13H18BrNO2S/c1-4-15(9-13(2,3)17)12(16)8-6-10-5-7-11(14)18-10/h5-8,17H,4,9H2,1-3H3
InChIKeyJEYLGLXEQJIGKY-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.14
Rot. Bonds5

About 3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide

3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide (PubChem CID 79380946) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
PubChem CID79380946
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
SMILESCCN(CC(C)(C)O)C(=O)C=Cc1ccc(Br)s1
InChIInChI=1S/C13H18BrNO2S/c1-4-15(9-13(2,3)17)12(16)8-6-10-5-7-11(14)18-10/h5-8,17H,4,9H2,1-3H3
InChIKeyJEYLGLXEQJIGKY-UHFFFAOYSA-N
XLogP3.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dichlorophenyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
CID 79381969
(E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 103857353
(E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide
CID 26266116
2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid
CID 76949917
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 79384496
N-ethyl-N-(2-hydroxy-2-methylpropyl)hexa-2,4-dienamide
CID 79381146
2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid
CID 54925917
2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 61263021
methyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate
CID 43407643
(E)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 43236333
(E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide
CID 115759827
2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid
CID 54946119

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide?
The IUPAC name of 3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide (CID 79380946) is 3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide is CCN(CC(C)(C)O)C(=O)C=Cc1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide?
The InChIKey is JEYLGLXEQJIGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-4-15(9-13(2,3)17)12(16)8-6-10-5-7-11(14)18-10/h5-8,17H,4,9H2,1-3H3.
What are the key properties of 3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide?
3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide has a molecular weight of 332.26 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 79380946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).