N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide

C14H21NO2S — CID 71960773

IUPACN-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide
SMILESCC(C)(C)C(O)CCNC(=O)C=Cc1cccs1
InChIInChI=1S/C14H21NO2S/c1-14(2,3)12(16)8-9-15-13(17)7-6-11-5-4-10-18-11/h4-7,10,12,16H,8-9H2,1-3H3,(H,15,17)
InChIKeyRLZREPNVXHSRTR-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.67
Rot. Bonds5

About N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide

N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 71960773) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID71960773
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide
SMILESCC(C)(C)C(O)CCNC(=O)C=Cc1cccs1
InChIInChI=1S/C14H21NO2S/c1-14(2,3)12(16)8-9-15-13(17)7-6-11-5-4-10-18-11/h4-7,10,12,16H,8-9H2,1-3H3,(H,15,17)
InChIKeyRLZREPNVXHSRTR-UHFFFAOYSA-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

(E)-N-(3,3-diphenylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 887285
(E)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-3-thiophen-2-ylprop-2-enamide
CID 71804520
(E)-N-[3-(methylamino)propyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 131668133
2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 81370089
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 114177469
(E)-3-thiophen-2-yl-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 17407233
N-[(3R)-3-hydroxy-4,4-dimethylpentyl]thiophene-2-carboxamide
CID 95740854
N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 77021858
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid
CID 24708663
(E)-N-[(2S)-2-hydroxy-2-phenylpropyl]-3-thiophen-2-ylprop-2-enamide
CID 95367977
methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 103957996
(E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 81483652

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide (CID 71960773) is N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide is CC(C)(C)C(O)CCNC(=O)C=Cc1cccs1.
What is the InChIKey of N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is RLZREPNVXHSRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2,3)12(16)8-9-15-13(17)7-6-11-5-4-10-18-11/h4-7,10,12,16H,8-9H2,1-3H3,(H,15,17).
What are the key properties of N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide?
N-(3-hydroxy-4,4-dimethylpentyl)-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 N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 71960773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).