(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide

C14H21NO2S — CID 114177469

IUPAC(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCC(C)(C)C(CCO)NC(=O)/C=C/c1cccs1
InChIInChI=1S/C14H21NO2S/c1-14(2,3)12(8-9-16)15-13(17)7-6-11-5-4-10-18-11/h4-7,10,12,16H,8-9H2,1-3H3,(H,15,17)/b7-6+
InChIKeyIKBPNVYMIOFSTK-VOTSOKGWSA-N
MW267.39 g/mol
LogP2.67
Rot. Bonds5

About (E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 114177469) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is (E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
PubChem CID114177469
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCC(C)(C)C(CCO)NC(=O)/C=C/c1cccs1
InChIInChI=1S/C14H21NO2S/c1-14(2,3)12(8-9-16)15-13(17)7-6-11-5-4-10-18-11/h4-7,10,12,16H,8-9H2,1-3H3,(H,15,17)/b7-6+
InChIKeyIKBPNVYMIOFSTK-VOTSOKGWSA-N
XLogP2.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.67
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

N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide
CID 71960773
(E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide
CID 115661838
(E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
CID 106353315
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 103945748
(E)-N-(1,2,2,2-tetrachloroethyl)-3-thiophen-2-ylprop-2-enamide
CID 118037754
(2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid
CID 107820470
(2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid
CID 93031840
(E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
CID 106352996
N-propyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanamide
CID 18776403
2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 81370089
(E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 102673578
N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 77021858

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide (CID 114177469) is (E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide is CC(C)(C)C(CCO)NC(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is IKBPNVYMIOFSTK-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2,3)12(8-9-16)15-13(17)7-6-11-5-4-10-18-11/h4-7,10,12,16H,8-9H2,1-3H3,(H,15,17)/b7-6+.
What are the key properties of (E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 267.39 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 114177469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).