5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid

C11H12N2O6S2 — CID 66070031

IUPAC5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C11H12N2O6S2/c1-2-6-10(15)12-8(14)5-13(6)21(18,19)9-4-3-7(20-9)11(16)17/h3-4,6H,2,5H2,1H3,(H,16,17)(H,12,14,15)
InChIKeyGAFXAPXFLNWBKR-UHFFFAOYSA-N
MW332.36 g/mol
LogP-0.13
Rot. Bonds4

About 5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid

5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid (PubChem CID 66070031) has the molecular formula C11H12N2O6S2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
PubChem CID66070031
Molecular FormulaC11H12N2O6S2
Molecular Weight332.36 g/mol
Exact Mass332.01
IUPAC Name5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C11H12N2O6S2/c1-2-6-10(15)12-8(14)5-13(6)21(18,19)9-4-3-7(20-9)11(16)17/h3-4,6H,2,5H2,1H3,(H,16,17)(H,12,14,15)
InChIKeyGAFXAPXFLNWBKR-UHFFFAOYSA-N
XLogP-0.13
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-3-ethylpiperazine-2,6-dione
CID 66068399
5-(2-methyl-3-oxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 63607534
3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione
CID 66068785
2-ethyl-3,5-dioxopiperazine-1-sulfonamide
CID 66067408
4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66070097
4-(5-chlorothiophen-2-yl)sulfonyl-3-ethylpiperazin-2-one
CID 63601203
4-[(2-amino-4-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66069947
3-ethyl-4-(2-phenylethenylsulfonyl)piperazine-2,6-dione
CID 77111938
4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66067321
4-[(4-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66068360
4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66068182
4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66069437

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid (CID 66070031) is 5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid is CCC1C(=O)NC(=O)CN1S(=O)(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid?
The InChIKey is GAFXAPXFLNWBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6S2/c1-2-6-10(15)12-8(14)5-13(6)21(18,19)9-4-3-7(20-9)11(16)17/h3-4,6H,2,5H2,1H3,(H,16,17)(H,12,14,15).
What are the key properties of 5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid?
5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 66070031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).