4-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-3-ethylpiperazine-2,6-dione

C12H17N3O4S2 — CID 66068399

IUPAC4-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1ccc(CCN)s1
InChIInChI=1S/C12H17N3O4S2/c1-2-9-12(17)14-10(16)7-15(9)21(18,19)11-4-3-8(20-11)5-6-13/h3-4,9H,2,5-7,13H2,1H3,(H,14,16,17)
InChIKeyJAXQIFLSVOEUBK-UHFFFAOYSA-N
MW331.42 g/mol
LogP-0.32
Rot. Bonds5

About 4-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-3-ethylpiperazine-2,6-dione

4-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-3-ethylpiperazine-2,6-dione (PubChem CID 66068399) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-3-ethylpiperazine-2,6-dione
PubChem CID66068399
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Name4-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1ccc(CCN)s1
InChIInChI=1S/C12H17N3O4S2/c1-2-9-12(17)14-10(16)7-15(9)21(18,19)11-4-3-8(20-11)5-6-13/h3-4,9H,2,5-7,13H2,1H3,(H,14,16,17)
InChIKeyJAXQIFLSVOEUBK-UHFFFAOYSA-N
XLogP-0.32
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 5-0.32
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

5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 66070031
2-[5-(2-methylpyrrolidin-1-yl)sulfonylthiophen-2-yl]ethanamine
CID 54882469
2-ethyl-3,5-dioxopiperazine-1-sulfonamide
CID 66067408
4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66069437
3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione
CID 66068785
4-[(2-amino-4-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66069947
2-[5-(4-methylsulfonylpiperazin-1-yl)sulfonylthiophen-2-yl]ethanamine
CID 62992395
4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66067321
1-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-N,N-dimethylpiperidin-4-amine
CID 43586343
4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66070097
1-[5-(2-aminoethyl)thiophen-2-yl]sulfonylpiperidin-4-ol
CID 43520883
4-(5-chlorothiophen-2-yl)sulfonyl-3-ethylpiperazin-2-one
CID 63601203

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-3-ethylpiperazine-2,6-dione (CID 66068399) is 4-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1S(=O)(=O)c1ccc(CCN)s1.
What is the InChIKey of 4-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-3-ethylpiperazine-2,6-dione?
The InChIKey is JAXQIFLSVOEUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-2-9-12(17)14-10(16)7-15(9)21(18,19)11-4-3-8(20-11)5-6-13/h3-4,9H,2,5-7,13H2,1H3,(H,14,16,17).
What are the key properties of 4-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-3-ethylpiperazine-2,6-dione?
4-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-3-ethylpiperazine-2,6-dione has a molecular weight of 331.42 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66068399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).