(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide

C15H23NO2S — CID 103843443

IUPAC(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCCC(CC)(CO)CNC(=O)/C=C/c1sccc1C
InChIInChI=1S/C15H23NO2S/c1-4-15(5-2,11-17)10-16-14(18)7-6-13-12(3)8-9-19-13/h6-9,17H,4-5,10-11H2,1-3H3,(H,16,18)/b7-6+
InChIKeyHGLLBFZYQHTDEG-VOTSOKGWSA-N
MW281.42 g/mol
LogP2.98
Rot. Bonds7

About (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide

(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 103843443) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID103843443
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCCC(CC)(CO)CNC(=O)/C=C/c1sccc1C
InChIInChI=1S/C15H23NO2S/c1-4-15(5-2,11-17)10-16-14(18)7-6-13-12(3)8-9-19-13/h6-9,17H,4-5,10-11H2,1-3H3,(H,16,18)/b7-6+
InChIKeyHGLLBFZYQHTDEG-VOTSOKGWSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.98
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

(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77046875
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 107847318
(E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 115703620
(E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 113232022
N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77112820
(E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 103843227
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(furan-2-yl)prop-2-enamide
CID 103843523
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
(E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
CID 103755803
N-[(2R)-1-hydroxypropan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 79027874
(E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 106252387

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 103843443) is (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide is CCC(CC)(CO)CNC(=O)/C=C/c1sccc1C.
What is the InChIKey of (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is HGLLBFZYQHTDEG-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-4-15(5-2,11-17)10-16-14(18)7-6-13-12(3)8-9-19-13/h6-9,17H,4-5,10-11H2,1-3H3,(H,16,18)/b7-6+.
What are the key properties of (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 281.42 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 103843443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).