4-[(3,5-dioxopiperazin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid

C11H12N2O4S — CID 80728234

IUPAC4-[(3,5-dioxopiperazin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CC(=O)NC(=O)C1
InChIInChI=1S/C11H12N2O4S/c1-6-7(2-8(18-6)11(16)17)3-13-4-9(14)12-10(15)5-13/h2H,3-5H2,1H3,(H,16,17)(H,12,14,15)
InChIKeyNTZURVWULGHINN-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.21
Rot. Bonds3

About 4-[(3,5-dioxopiperazin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid

4-[(3,5-dioxopiperazin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80728234) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-[(3,5-dioxopiperazin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3,5-dioxopiperazin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80728234
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name4-[(3,5-dioxopiperazin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CC(=O)NC(=O)C1
InChIInChI=1S/C11H12N2O4S/c1-6-7(2-8(18-6)11(16)17)3-13-4-9(14)12-10(15)5-13/h2H,3-5H2,1H3,(H,16,17)(H,12,14,15)
InChIKeyNTZURVWULGHINN-UHFFFAOYSA-N
XLogP0.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dioxopiperazin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(3,5-dioxopiperazin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid (CID 80728234) is 4-[(3,5-dioxopiperazin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(3,5-dioxopiperazin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(3,5-dioxopiperazin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[(3,5-dioxopiperazin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is NTZURVWULGHINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-6-7(2-8(18-6)11(16)17)3-13-4-9(14)12-10(15)5-13/h2H,3-5H2,1H3,(H,16,17)(H,12,14,15).
What are the key properties of 4-[(3,5-dioxopiperazin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(3,5-dioxopiperazin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 268.29 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dioxopiperazin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80728234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).