5-tert-butyl-3-(3-oxobutanoylamino)thiophene-2-carboxamide

C13H18N2O3S — CID 4657452

IUPAC5-tert-butyl-3-(3-oxobutanoylamino)thiophene-2-carboxamide
SMILESCC(=O)CC(=O)Nc1cc(C(C)(C)C)sc1C(N)=O
InChIInChI=1S/C13H18N2O3S/c1-7(16)5-10(17)15-8-6-9(13(2,3)4)19-11(8)12(14)18/h6H,5H2,1-4H3,(H2,14,18)(H,15,17)
InChIKeyOSJAZCFXXDAYKT-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.06
Rot. Bonds4

About 5-tert-butyl-3-(3-oxobutanoylamino)thiophene-2-carboxamide

5-tert-butyl-3-(3-oxobutanoylamino)thiophene-2-carboxamide (PubChem CID 4657452) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 5-tert-butyl-3-(3-oxobutanoylamino)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-3-(3-oxobutanoylamino)thiophene-2-carboxamide
PubChem CID4657452
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name5-tert-butyl-3-(3-oxobutanoylamino)thiophene-2-carboxamide
SMILESCC(=O)CC(=O)Nc1cc(C(C)(C)C)sc1C(N)=O
InChIInChI=1S/C13H18N2O3S/c1-7(16)5-10(17)15-8-6-9(13(2,3)4)19-11(8)12(14)18/h6H,5H2,1-4H3,(H2,14,18)(H,15,17)
InChIKeyOSJAZCFXXDAYKT-UHFFFAOYSA-N
XLogP2.06
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-tert-butyl-3-(3-oxobutanoylamino)thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(3-oxobutanoylamino)thiophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-3-(3-oxobutanoylamino)thiophene-2-carboxamide (CID 4657452) is 5-tert-butyl-3-(3-oxobutanoylamino)thiophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-3-(3-oxobutanoylamino)thiophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-3-(3-oxobutanoylamino)thiophene-2-carboxamide is CC(=O)CC(=O)Nc1cc(C(C)(C)C)sc1C(N)=O.
What is the InChIKey of 5-tert-butyl-3-(3-oxobutanoylamino)thiophene-2-carboxamide?
The InChIKey is OSJAZCFXXDAYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-7(16)5-10(17)15-8-6-9(13(2,3)4)19-11(8)12(14)18/h6H,5H2,1-4H3,(H2,14,18)(H,15,17).
What are the key properties of 5-tert-butyl-3-(3-oxobutanoylamino)thiophene-2-carboxamide?
5-tert-butyl-3-(3-oxobutanoylamino)thiophene-2-carboxamide has a molecular weight of 282.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(3-oxobutanoylamino)thiophene-2-carboxamide is sourced from PubChem (CID 4657452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).