2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid

C13H19NO3S — CID 63615629

IUPAC2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(NC(=O)CC(C)(C)C)s1
InChIInChI=1S/C13H19NO3S/c1-5-8-6-9(12(16)17)11(18-8)14-10(15)7-13(2,3)4/h6H,5,7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyYRBFKZPPIZZFGV-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.38
Rot. Bonds4

About 2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid

2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid (PubChem CID 63615629) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid
PubChem CID63615629
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(NC(=O)CC(C)(C)C)s1
InChIInChI=1S/C13H19NO3S/c1-5-8-6-9(12(16)17)11(18-8)14-10(15)7-13(2,3)4/h6H,5,7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyYRBFKZPPIZZFGV-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxamide
CID 35523946
2-acetamido-5-ethylthiophene-3-carboxylic acid
CID 21230639
5-ethyl-2-[[2-[2-hydroxyethyl(methyl)amino]acetyl]amino]thiophene-3-carboxylic acid
CID 28865516
2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid
CID 63614331
2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid
CID 63614494
5-ethyl-2-(thiophene-3-carbonylamino)thiophene-3-carboxylic acid
CID 63616182
5-ethyl-2-[(3-ethylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 63615151
5-ethyl-2-[[2-(4-ethylphenoxy)acetyl]amino]thiophene-3-carboxylic acid
CID 28858997
2-(cyclopropylcarbamoylamino)-5-ethylthiophene-3-carboxylic acid
CID 55249146
2-[[2-(4-chlorophenoxy)acetyl]amino]-5-ethylthiophene-3-carboxylic acid
CID 28858939
5-ethyl-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 63616189
5-ethyl-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 63616184

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid?
The IUPAC name of 2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid (CID 63615629) is 2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid is CCc1cc(C(=O)O)c(NC(=O)CC(C)(C)C)s1.
What is the InChIKey of 2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid?
The InChIKey is YRBFKZPPIZZFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-5-8-6-9(12(16)17)11(18-8)14-10(15)7-13(2,3)4/h6H,5,7H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid?
2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid is sourced from PubChem (CID 63615629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).