(E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide

C13H20N2OS — CID 81483652

IUPAC(E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide
SMILESCCC(N)(CC)CNC(=O)/C=C/c1cccs1
InChIInChI=1S/C13H20N2OS/c1-3-13(14,4-2)10-15-12(16)8-7-11-6-5-9-17-11/h5-9H,3-4,10,14H2,1-2H3,(H,15,16)/b8-7+
InChIKeyXYODQGNJFIMPBD-BQYQJAHWSA-N
MW252.38 g/mol
LogP2.39
Rot. Bonds6

About (E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 81483652) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is (E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID81483652
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name(E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide
SMILESCCC(N)(CC)CNC(=O)/C=C/c1cccs1
InChIInChI=1S/C13H20N2OS/c1-3-13(14,4-2)10-15-12(16)8-7-11-6-5-9-17-11/h5-9H,3-4,10,14H2,1-2H3,(H,15,16)/b8-7+
InChIKeyXYODQGNJFIMPBD-BQYQJAHWSA-N
XLogP2.39
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 81370089
(E)-N-[(2S)-2-hydroxy-2-phenylpropyl]-3-thiophen-2-ylprop-2-enamide
CID 95367977
(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 90522962
N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 77021858
(E)-N-(ethylcarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6235093
methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 103957996
(E)-N-[3-(methylamino)propyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 131668133
N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide
CID 71960773
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 103945748
(E)-3-thiophen-2-yl-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 17407233
4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid
CID 24698656
N-(2-amino-2-ethylbutyl)thiophene-2-carboxamide;hydrochloride
CID 119640167

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide (CID 81483652) is (E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide is CCC(N)(CC)CNC(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is XYODQGNJFIMPBD-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-13(14,4-2)10-15-12(16)8-7-11-6-5-9-17-11/h5-9H,3-4,10,14H2,1-2H3,(H,15,16)/b8-7+.
What are the key properties of (E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 252.38 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 81483652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).