5-[3-(dimethylamino)-3-methylbut-1-ynyl]-3-ethylthiophene-2-carboxylic acid

C14H19NO2S — CID 144601558

IUPAC5-[3-(dimethylamino)-3-methylbut-1-ynyl]-3-ethylthiophene-2-carboxylic acid
SMILESCCc1cc(C#CC(C)(C)N(C)C)sc1C(=O)O
InChIInChI=1S/C14H19NO2S/c1-6-10-9-11(18-12(10)13(16)17)7-8-14(2,3)15(4)5/h9H,6H2,1-5H3,(H,16,17)
InChIKeyKFYZVGDDKAMFNL-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.70
Rot. Bonds3

About 5-[3-(dimethylamino)-3-methylbut-1-ynyl]-3-ethylthiophene-2-carboxylic acid

5-[3-(dimethylamino)-3-methylbut-1-ynyl]-3-ethylthiophene-2-carboxylic acid (PubChem CID 144601558) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 5-[3-(dimethylamino)-3-methylbut-1-ynyl]-3-ethylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(dimethylamino)-3-methylbut-1-ynyl]-3-ethylthiophene-2-carboxylic acid
PubChem CID144601558
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name5-[3-(dimethylamino)-3-methylbut-1-ynyl]-3-ethylthiophene-2-carboxylic acid
SMILESCCc1cc(C#CC(C)(C)N(C)C)sc1C(=O)O
InChIInChI=1S/C14H19NO2S/c1-6-10-9-11(18-12(10)13(16)17)7-8-14(2,3)15(4)5/h9H,6H2,1-5H3,(H,16,17)
InChIKeyKFYZVGDDKAMFNL-UHFFFAOYSA-N
XLogP2.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 59481678
[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methyl-methylideneazanium
CID 123459102
3-[[(4-chloro-2-methylphenyl)-methylphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 59481626
[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methylidene-(2-oxopropyl)azanium
CID 123544599
3-ethyl-5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylic acid
CID 88523105
3-[(2-methylphenyl)sulfonylmethyl]-5-(2-trimethylsilylethynyl)thiophene-2-carboxylic acid
CID 58390671
2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid
CID 123469541
5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 67035914
methyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate
CID 66655000
methyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 66654810
5-(3,3-dimethylbut-1-ynyl)-3-[5-(4-methylcyclohexyl)-5-oxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)pentyl]thiophene-2-carboxylic acid
CID 123395399
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)-3-methylbut-1-ynyl]-3-ethylthiophene-2-carboxylic acid?
The IUPAC name of 5-[3-(dimethylamino)-3-methylbut-1-ynyl]-3-ethylthiophene-2-carboxylic acid (CID 144601558) is 5-[3-(dimethylamino)-3-methylbut-1-ynyl]-3-ethylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(dimethylamino)-3-methylbut-1-ynyl]-3-ethylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-(dimethylamino)-3-methylbut-1-ynyl]-3-ethylthiophene-2-carboxylic acid is CCc1cc(C#CC(C)(C)N(C)C)sc1C(=O)O.
What is the InChIKey of 5-[3-(dimethylamino)-3-methylbut-1-ynyl]-3-ethylthiophene-2-carboxylic acid?
The InChIKey is KFYZVGDDKAMFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-6-10-9-11(18-12(10)13(16)17)7-8-14(2,3)15(4)5/h9H,6H2,1-5H3,(H,16,17).
What are the key properties of 5-[3-(dimethylamino)-3-methylbut-1-ynyl]-3-ethylthiophene-2-carboxylic acid?
5-[3-(dimethylamino)-3-methylbut-1-ynyl]-3-ethylthiophene-2-carboxylic acid has a molecular weight of 265.38 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)-3-methylbut-1-ynyl]-3-ethylthiophene-2-carboxylic acid is sourced from PubChem (CID 144601558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).