5-(2,2-dimethylbutanoylamino)thiophene-2-carboxylic acid

C11H15NO3S — CID 62678012

IUPAC5-(2,2-dimethylbutanoylamino)thiophene-2-carboxylic acid
SMILESCCC(C)(C)C(=O)Nc1ccc(C(=O)O)s1
InChIInChI=1S/C11H15NO3S/c1-4-11(2,3)10(15)12-8-6-5-7(16-8)9(13)14/h5-6H,4H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyJMIFBJGVRBCCKF-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.82
Rot. Bonds4

About 5-(2,2-dimethylbutanoylamino)thiophene-2-carboxylic acid

5-(2,2-dimethylbutanoylamino)thiophene-2-carboxylic acid (PubChem CID 62678012) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 5-(2,2-dimethylbutanoylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dimethylbutanoylamino)thiophene-2-carboxylic acid
PubChem CID62678012
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name5-(2,2-dimethylbutanoylamino)thiophene-2-carboxylic acid
SMILESCCC(C)(C)C(=O)Nc1ccc(C(=O)O)s1
InChIInChI=1S/C11H15NO3S/c1-4-11(2,3)10(15)12-8-6-5-7(16-8)9(13)14/h5-6H,4H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyJMIFBJGVRBCCKF-UHFFFAOYSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid
CID 104517462
5-[(2-propoxyacetyl)amino]thiophene-2-carboxylic acid
CID 107937745
5-[(4-chlorobenzoyl)amino]thiophene-2-carboxylic acid
CID 43474930
5-(2-carboxybutan-2-yl)thiophene-2-carboxylic acid
CID 18961734
4-amino-N-(5-chlorothiophen-2-yl)-2,2-dimethylbutanamide
CID 115156873
2,2-dimethyl-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
CID 17320669
5-[(2-cyclopropylacetyl)amino]thiophene-2-carboxylic acid
CID 43474414
5-(3-pyrazol-1-ylpropanoylamino)thiophene-2-carboxylic acid
CID 43474717
N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
5-[(2-methylthiolane-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 81450786
3-(2,2-dimethylbutanoylamino)-1H-pyrazole-5-carboxylic acid
CID 64527644
4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid
CID 55102860

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylbutanoylamino)thiophene-2-carboxylic acid?
The IUPAC name of 5-(2,2-dimethylbutanoylamino)thiophene-2-carboxylic acid (CID 62678012) is 5-(2,2-dimethylbutanoylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2,2-dimethylbutanoylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(2,2-dimethylbutanoylamino)thiophene-2-carboxylic acid is CCC(C)(C)C(=O)Nc1ccc(C(=O)O)s1.
What is the InChIKey of 5-(2,2-dimethylbutanoylamino)thiophene-2-carboxylic acid?
The InChIKey is JMIFBJGVRBCCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-4-11(2,3)10(15)12-8-6-5-7(16-8)9(13)14/h5-6H,4H2,1-3H3,(H,12,15)(H,13,14).
What are the key properties of 5-(2,2-dimethylbutanoylamino)thiophene-2-carboxylic acid?
5-(2,2-dimethylbutanoylamino)thiophene-2-carboxylic acid has a molecular weight of 241.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylbutanoylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 62678012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).