(E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide

C12H16BrNO2S — CID 115870200

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
SMILESCC(C)(CCO)NC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C12H16BrNO2S/c1-12(2,7-8-15)14-11(16)6-4-9-3-5-10(13)17-9/h3-6,15H,7-8H2,1-2H3,(H,14,16)/b6-4+
InChIKeyNTAVPVDGXKEFEA-GQCTYLIASA-N
MW318.24 g/mol
LogP2.80
Rot. Bonds5

About (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide (PubChem CID 115870200) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
PubChem CID115870200
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
SMILESCC(C)(CCO)NC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C12H16BrNO2S/c1-12(2,7-8-15)14-11(16)6-4-9-3-5-10(13)17-9/h3-6,15H,7-8H2,1-2H3,(H,14,16)/b6-4+
InChIKeyNTAVPVDGXKEFEA-GQCTYLIASA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide 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-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 61263021
3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252920
(E)-3-(5-bromothiophen-2-yl)-N-prop-2-enylprop-2-enamide
CID 9442219
(E)-3-(2-fluorophenyl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115968924
(E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 115968812
(E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide
CID 102914567
(E)-N-(2-bromoprop-2-enyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 47439352
(E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-pyridin-3-ylprop-2-enamide
CID 113343229
(E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide
CID 115410076
(E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 110002244
(2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712568
(E)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 43236333

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide (CID 115870200) is (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide is CC(C)(CCO)NC(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The InChIKey is NTAVPVDGXKEFEA-GQCTYLIASA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-12(2,7-8-15)14-11(16)6-4-9-3-5-10(13)17-9/h3-6,15H,7-8H2,1-2H3,(H,14,16)/b6-4+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide has a molecular weight of 318.24 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 115870200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).