(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide

C13H19NO2S — CID 103945748

IUPAC(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCCC(C)(CCO)NC(=O)/C=C/c1cccs1
InChIInChI=1S/C13H19NO2S/c1-3-13(2,8-9-15)14-12(16)7-6-11-5-4-10-17-11/h4-7,10,15H,3,8-9H2,1-2H3,(H,14,16)/b7-6+
InChIKeyVKCMUELGXYWLNB-VOTSOKGWSA-N
MW253.37 g/mol
LogP2.43
Rot. Bonds6

About (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 103945748) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
PubChem CID103945748
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCCC(C)(CCO)NC(=O)/C=C/c1cccs1
InChIInChI=1S/C13H19NO2S/c1-3-13(2,8-9-15)14-12(16)7-6-11-5-4-10-17-11/h4-7,10,15H,3,8-9H2,1-2H3,(H,14,16)/b7-6+
InChIKeyVKCMUELGXYWLNB-VOTSOKGWSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.43
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)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 110002244
4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid
CID 76931840
(E)-3-(furan-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 103945656
methyl 2-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate
CID 43423698
(E)-3-(4-chlorophenyl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 103946118
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 103945790
(E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 81483652
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 114177469
(E)-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-4-oxobut-2-enoic acid
CID 106167908
2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 81370089
(E)-3-(1-ethylimidazol-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 110002152
(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 90522962

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide (CID 103945748) is (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide is CCC(C)(CCO)NC(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is VKCMUELGXYWLNB-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-13(2,8-9-15)14-12(16)7-6-11-5-4-10-17-11/h4-7,10,15H,3,8-9H2,1-2H3,(H,14,16)/b7-6+.
What are the key properties of (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 253.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 103945748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).