(E)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(3-methoxyphenyl)but-2-enamide

C17H19NO3S — CID 111912016

IUPAC(E)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(3-methoxyphenyl)but-2-enamide
SMILESCOc1cccc(/C(C)=C/C(=O)NCC(O)c2ccsc2)c1
InChIInChI=1S/C17H19NO3S/c1-12(13-4-3-5-15(9-13)21-2)8-17(20)18-10-16(19)14-6-7-22-11-14/h3-9,11,16,19H,10H2,1-2H3,(H,18,20)/b12-8+
InChIKeyYFUMGIOHOBSJAB-XYOKQWHBSA-N
MW317.41 g/mol
LogP3.01
Rot. Bonds6

About (E)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(3-methoxyphenyl)but-2-enamide

(E)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(3-methoxyphenyl)but-2-enamide (PubChem CID 111912016) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is (E)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(3-methoxyphenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(3-methoxyphenyl)but-2-enamide
PubChem CID111912016
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name(E)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(3-methoxyphenyl)but-2-enamide
SMILESCOc1cccc(/C(C)=C/C(=O)NCC(O)c2ccsc2)c1
InChIInChI=1S/C17H19NO3S/c1-12(13-4-3-5-15(9-13)21-2)8-17(20)18-10-16(19)14-6-7-22-11-14/h3-9,11,16,19H,10H2,1-2H3,(H,18,20)/b12-8+
InChIKeyYFUMGIOHOBSJAB-XYOKQWHBSA-N
XLogP3.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(3-methoxyphenyl)but-2-enamide
CID 111912079
(E)-N-(2-hydroxy-3-phenylpropyl)-3-(3-methoxyphenyl)but-2-enamide
CID 111911976
N-(2-hydroxy-2-thiophen-3-ylethyl)-3,5-dimethoxybenzamide
CID 90496493
(E)-N-(3-hydroxybutyl)-3-(3-methoxyphenyl)but-2-enamide
CID 111911961
(E)-N-(3-hydroxy-4-methylpentyl)-3-(3-methoxyphenyl)but-2-enamide
CID 111912040
2-[[3-(3-methoxyphenyl)cyclobutyl]amino]-1-thiophen-3-ylethanol
CID 106434840
2-(3-cyanophenoxy)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide
CID 111441293
N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-methoxybenzamide
CID 111427450
N-(3-hydroxy-3-thiophen-3-ylpropyl)-2-(3-methoxyphenoxy)acetamide
CID 121132117
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-phenylbut-2-enamide
CID 110912770
(E)-3-(3-aminophenyl)-N-(2-hydroxy-2-thiophen-3-ylethyl)prop-2-enamide
CID 106435401
3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid
CID 106435947

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(3-methoxyphenyl)but-2-enamide?
The IUPAC name of (E)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(3-methoxyphenyl)but-2-enamide (CID 111912016) is (E)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(3-methoxyphenyl)but-2-enamide.
What is the SMILES notation for (E)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(3-methoxyphenyl)but-2-enamide?
The canonical SMILES for (E)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(3-methoxyphenyl)but-2-enamide is COc1cccc(/C(C)=C/C(=O)NCC(O)c2ccsc2)c1.
What is the InChIKey of (E)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(3-methoxyphenyl)but-2-enamide?
The InChIKey is YFUMGIOHOBSJAB-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-12(13-4-3-5-15(9-13)21-2)8-17(20)18-10-16(19)14-6-7-22-11-14/h3-9,11,16,19H,10H2,1-2H3,(H,18,20)/b12-8+.
What are the key properties of (E)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(3-methoxyphenyl)but-2-enamide?
(E)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(3-methoxyphenyl)but-2-enamide has a molecular weight of 317.41 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(3-methoxyphenyl)but-2-enamide is sourced from PubChem (CID 111912016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).