2-(dimethylamino)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]ethanone

C13H17NO2S — CID 170895612

IUPAC2-(dimethylamino)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]ethanone
SMILESCN(C)CC(=O)c1ccc(C#CC(C)(C)O)s1
InChIInChI=1S/C13H17NO2S/c1-13(2,16)8-7-10-5-6-12(17-10)11(15)9-14(3)4/h5-6,16H,9H2,1-4H3
InChIKeyOVFFAMWUUDPDRA-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.61
Rot. Bonds3

About 2-(dimethylamino)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]ethanone

2-(dimethylamino)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]ethanone (PubChem CID 170895612) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]ethanone
PubChem CID170895612
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-(dimethylamino)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]ethanone
SMILESCN(C)CC(=O)c1ccc(C#CC(C)(C)O)s1
InChIInChI=1S/C13H17NO2S/c1-13(2,16)8-7-10-5-6-12(17-10)11(15)9-14(3)4/h5-6,16H,9H2,1-4H3
InChIKeyOVFFAMWUUDPDRA-UHFFFAOYSA-N
XLogP1.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(dimethylamino)acetyl]thiophene-2-carbonitrile
CID 55297411
2-(dimethylamino)-1-[5-(2-phenylethynyl)thiophen-2-yl]ethanone
CID 170895613
1-(5-bromothiophen-2-yl)-2-(dimethylamino)ethanone
CID 43794754
5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1S,2R)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]cyclohexyl]thiophene-2-carboxamide
CID 42554782
(Z)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 92861209
(2S)-5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoate
CID 2220340
2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol
CID 50982749
5-(3-aminoprop-1-ynyl)-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylthiophene-2-carboxamide
CID 113476135
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63960348
1-(5-bromothiophen-2-yl)-2-[methyl(2-methylbutan-2-yl)amino]ethanone
CID 63964423
5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-3-methylbutan-2-yl]thiophene-2-carboxamide
CID 61479130
4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
CID 46998131

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]ethanone (CID 170895612) is 2-(dimethylamino)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]ethanone is CN(C)CC(=O)c1ccc(C#CC(C)(C)O)s1.
What is the InChIKey of 2-(dimethylamino)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]ethanone?
The InChIKey is OVFFAMWUUDPDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-13(2,16)8-7-10-5-6-12(17-10)11(15)9-14(3)4/h5-6,16H,9H2,1-4H3.
What are the key properties of 2-(dimethylamino)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]ethanone?
2-(dimethylamino)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]ethanone has a molecular weight of 251.35 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]ethanone is sourced from PubChem (CID 170895612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).