(E)-4-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)but-2-enamide

C13H20N2O2S — CID 146101049

IUPAC(E)-4-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCC(C)(O)c1cccs1
InChIInChI=1S/C13H20N2O2S/c1-13(17,11-6-5-9-18-11)10-14-12(16)7-4-8-15(2)3/h4-7,9,17H,8,10H2,1-3H3,(H,14,16)/b7-4+
InChIKeyGISIKYKVWRGGHC-QPJJXVBHSA-N
MW268.38 g/mol
LogP1.19
Rot. Bonds6

About (E)-4-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)but-2-enamide

(E)-4-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)but-2-enamide (PubChem CID 146101049) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)but-2-enamide
PubChem CID146101049
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name(E)-4-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCC(C)(O)c1cccs1
InChIInChI=1S/C13H20N2O2S/c1-13(17,11-6-5-9-18-11)10-14-12(16)7-4-8-15(2)3/h4-7,9,17H,8,10H2,1-3H3,(H,14,16)/b7-4+
InChIKeyGISIKYKVWRGGHC-QPJJXVBHSA-N
XLogP1.19
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 96567011
2-cyclohexylidene-N-(2-hydroxy-2-thiophen-2-ylpropyl)acetamide
CID 71985104
2-cyclohexylidene-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]acetamide
CID 96567021
N-(2-hydroxy-2-thiophen-2-ylpropyl)-2,2-dimethylpropanamide
CID 71782337
1-[2-(dimethylamino)-2-methylpropyl]-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea
CID 111443503
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide
CID 71985101
methyl N-(2-hydroxy-2-thiophen-2-ylpropyl)carbamate
CID 90499737
(E)-N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90499860
N-(2-hydroxy-2-thiophen-2-ylpropyl)pentanamide
CID 90499744
2-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methylbutanamide
CID 111442311
2-(diethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)acetamide
CID 111441786
(E)-4-(dimethylamino)-N-(3-hydroxy-2-methyl-2-phenylpropyl)but-2-enamide
CID 146097720

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)but-2-enamide (CID 146101049) is (E)-4-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)but-2-enamide is CN(C)C/C=C/C(=O)NCC(C)(O)c1cccs1.
What is the InChIKey of (E)-4-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)but-2-enamide?
The InChIKey is GISIKYKVWRGGHC-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-13(17,11-6-5-9-18-11)10-14-12(16)7-4-8-15(2)3/h4-7,9,17H,8,10H2,1-3H3,(H,14,16)/b7-4+.
What are the key properties of (E)-4-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)but-2-enamide?
(E)-4-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)but-2-enamide has a molecular weight of 268.38 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)but-2-enamide is sourced from PubChem (CID 146101049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).