(E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylprop-2-enamide

C14H20BrNO2S — CID 54994130

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylprop-2-enamide
SMILESCCC(CC)N(CCO)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C14H20BrNO2S/c1-3-11(4-2)16(9-10-17)14(18)8-6-12-5-7-13(15)19-12/h5-8,11,17H,3-4,9-10H2,1-2H3/b8-6+
InChIKeyHRSGLMBBONMAES-SOFGYWHQSA-N
MW346.29 g/mol
LogP3.53
Rot. Bonds7

About (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylprop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylprop-2-enamide (PubChem CID 54994130) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylprop-2-enamide
PubChem CID54994130
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylprop-2-enamide
SMILESCCC(CC)N(CCO)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C14H20BrNO2S/c1-3-11(4-2)16(9-10-17)14(18)8-6-12-5-7-13(15)19-12/h5-8,11,17H,3-4,9-10H2,1-2H3/b8-6+
InChIKeyHRSGLMBBONMAES-SOFGYWHQSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylprop-2-enamide (CID 54994130) is (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylprop-2-enamide is CCC(CC)N(CCO)C(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylprop-2-enamide?
The InChIKey is HRSGLMBBONMAES-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-3-11(4-2)16(9-10-17)14(18)8-6-12-5-7-13(15)19-12/h5-8,11,17H,3-4,9-10H2,1-2H3/b8-6+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylprop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylprop-2-enamide has a molecular weight of 346.29 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylprop-2-enamide is sourced from PubChem (CID 54994130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).