4-[(2,2-dimethylpropanoylamino)methylsulfanyl]thiophene-2-carboxylic acid

C11H15NO3S2 — CID 54304932

IUPAC4-[(2,2-dimethylpropanoylamino)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)C(=O)NCSc1csc(C(=O)O)c1
InChIInChI=1S/C11H15NO3S2/c1-11(2,3)10(15)12-6-17-7-4-8(9(13)14)16-5-7/h4-5H,6H2,1-3H3,(H,12,15)(H,13,14)
InChIKeySGVCNENZJVQLHZ-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.66
Rot. Bonds4

About 4-[(2,2-dimethylpropanoylamino)methylsulfanyl]thiophene-2-carboxylic acid

4-[(2,2-dimethylpropanoylamino)methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 54304932) has the molecular formula C11H15NO3S2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[(2,2-dimethylpropanoylamino)methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2-dimethylpropanoylamino)methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID54304932
Molecular FormulaC11H15NO3S2
Molecular Weight273.38 g/mol
Exact Mass273.05
IUPAC Name4-[(2,2-dimethylpropanoylamino)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)C(=O)NCSc1csc(C(=O)O)c1
InChIInChI=1S/C11H15NO3S2/c1-11(2,3)10(15)12-6-17-7-4-8(9(13)14)16-5-7/h4-5H,6H2,1-3H3,(H,12,15)(H,13,14)
InChIKeySGVCNENZJVQLHZ-UHFFFAOYSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylpropanoylamino)methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(2,2-dimethylpropanoylamino)methylsulfanyl]thiophene-2-carboxylic acid (CID 54304932) is 4-[(2,2-dimethylpropanoylamino)methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(2,2-dimethylpropanoylamino)methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(2,2-dimethylpropanoylamino)methylsulfanyl]thiophene-2-carboxylic acid is CC(C)(C)C(=O)NCSc1csc(C(=O)O)c1.
What is the InChIKey of 4-[(2,2-dimethylpropanoylamino)methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is SGVCNENZJVQLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S2/c1-11(2,3)10(15)12-6-17-7-4-8(9(13)14)16-5-7/h4-5H,6H2,1-3H3,(H,12,15)(H,13,14).
What are the key properties of 4-[(2,2-dimethylpropanoylamino)methylsulfanyl]thiophene-2-carboxylic acid?
4-[(2,2-dimethylpropanoylamino)methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylpropanoylamino)methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 54304932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).