(E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide

C14H21NOS — CID 113232022

IUPAC(E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCCC(CC)CNC(=O)/C=C/c1sccc1C
InChIInChI=1S/C14H21NOS/c1-4-12(5-2)10-15-14(16)7-6-13-11(3)8-9-17-13/h6-9,12H,4-5,10H2,1-3H3,(H,15,16)/b7-6+
InChIKeyYNRNIPDQBJTKMR-VOTSOKGWSA-N
MW251.40 g/mol
LogP3.62
Rot. Bonds6

About (E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide

(E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 113232022) has the molecular formula C14H21NOS and a molecular weight of 251.40 g/mol. Its IUPAC name is (E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID113232022
Molecular FormulaC14H21NOS
Molecular Weight251.40 g/mol
Exact Mass251.13
IUPAC Name(E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCCC(CC)CNC(=O)/C=C/c1sccc1C
InChIInChI=1S/C14H21NOS/c1-4-12(5-2)10-15-14(16)7-6-13-11(3)8-9-17-13/h6-9,12H,4-5,10H2,1-3H3,(H,15,16)/b7-6+
InChIKeyYNRNIPDQBJTKMR-VOTSOKGWSA-N
XLogP3.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
(E)-N-(2-hydroxy-4-methylpentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 103771088
(E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 115703620
(E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
CID 103755803
N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77112820
(E)-N-(2-hydroxy-2-phenylethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 43416373
(E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 104981086
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 103843443
(E)-N-(2-ethylbutyl)-3-(2-methylphenyl)prop-2-enamide
CID 115612706
N-[(2R)-1-hydroxypropan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 79027874
(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115612896

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 113232022) is (E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide is CCC(CC)CNC(=O)/C=C/c1sccc1C.
What is the InChIKey of (E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is YNRNIPDQBJTKMR-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H21NOS/c1-4-12(5-2)10-15-14(16)7-6-13-11(3)8-9-17-13/h6-9,12H,4-5,10H2,1-3H3,(H,15,16)/b7-6+.
What are the key properties of (E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
(E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 251.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 113232022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).