(E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide

C13H18BrNO2S — CID 110002244

IUPAC(E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
SMILESCCC(C)(CCO)NC(=O)/C=C/c1cc(Br)cs1
InChIInChI=1S/C13H18BrNO2S/c1-3-13(2,6-7-16)15-12(17)5-4-11-8-10(14)9-18-11/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,15,17)/b5-4+
InChIKeyIELOMIFLVKLVGK-SNAWJCMRSA-N
MW332.26 g/mol
LogP3.19
Rot. Bonds6

About (E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide

(E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide (PubChem CID 110002244) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is (E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
PubChem CID110002244
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name(E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
SMILESCCC(C)(CCO)NC(=O)/C=C/c1cc(Br)cs1
InChIInChI=1S/C13H18BrNO2S/c1-3-13(2,6-7-16)15-12(17)5-4-11-8-10(14)9-18-11/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,15,17)/b5-4+
InChIKeyIELOMIFLVKLVGK-SNAWJCMRSA-N
XLogP3.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-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

(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 103945748
(E)-3-(4-chlorophenyl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 103946118
3,5-dibromo-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 103946097
(E)-3-(1-ethylimidazol-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 110002152
(E)-3-(furan-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 103945656
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 103945790
(E)-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-4-oxobut-2-enoic acid
CID 106167908
3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide
CID 71987845
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 103946121
(E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115870200
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 103946334
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 103945930

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide (CID 110002244) is (E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide is CCC(C)(CCO)NC(=O)/C=C/c1cc(Br)cs1.
What is the InChIKey of (E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide?
The InChIKey is IELOMIFLVKLVGK-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-3-13(2,6-7-16)15-12(17)5-4-11-8-10(14)9-18-11/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,15,17)/b5-4+.
What are the key properties of (E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide?
(E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide has a molecular weight of 332.26 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide is sourced from PubChem (CID 110002244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).