4-(3-chlorothiophene-2-carbonyl)piperazine-2,6-dione

C9H7ClN2O3S — CID 80642231

IUPAC4-(3-chlorothiophene-2-carbonyl)piperazine-2,6-dione
SMILESO=C1CN(C(=O)c2sccc2Cl)CC(=O)N1
InChIInChI=1S/C9H7ClN2O3S/c10-5-1-2-16-8(5)9(15)12-3-6(13)11-7(14)4-12/h1-2H,3-4H2,(H,11,13,14)
InChIKeyCINHAINZTIHYJG-UHFFFAOYSA-N
MW258.69 g/mol
LogP0.50
Rot. Bonds1

About 4-(3-chlorothiophene-2-carbonyl)piperazine-2,6-dione

4-(3-chlorothiophene-2-carbonyl)piperazine-2,6-dione (PubChem CID 80642231) has the molecular formula C9H7ClN2O3S and a molecular weight of 258.69 g/mol. Its IUPAC name is 4-(3-chlorothiophene-2-carbonyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-chlorothiophene-2-carbonyl)piperazine-2,6-dione
PubChem CID80642231
Molecular FormulaC9H7ClN2O3S
Molecular Weight258.69 g/mol
Exact Mass257.99
IUPAC Name4-(3-chlorothiophene-2-carbonyl)piperazine-2,6-dione
SMILESO=C1CN(C(=O)c2sccc2Cl)CC(=O)N1
InChIInChI=1S/C9H7ClN2O3S/c10-5-1-2-16-8(5)9(15)12-3-6(13)11-7(14)4-12/h1-2H,3-4H2,(H,11,13,14)
InChIKeyCINHAINZTIHYJG-UHFFFAOYSA-N
XLogP0.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.69
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chlorothiophene-2-carbonyl)piperazine-2,6-dione?
The IUPAC name of 4-(3-chlorothiophene-2-carbonyl)piperazine-2,6-dione (CID 80642231) is 4-(3-chlorothiophene-2-carbonyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(3-chlorothiophene-2-carbonyl)piperazine-2,6-dione?
The canonical SMILES for 4-(3-chlorothiophene-2-carbonyl)piperazine-2,6-dione is O=C1CN(C(=O)c2sccc2Cl)CC(=O)N1.
What is the InChIKey of 4-(3-chlorothiophene-2-carbonyl)piperazine-2,6-dione?
The InChIKey is CINHAINZTIHYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O3S/c10-5-1-2-16-8(5)9(15)12-3-6(13)11-7(14)4-12/h1-2H,3-4H2,(H,11,13,14).
What are the key properties of 4-(3-chlorothiophene-2-carbonyl)piperazine-2,6-dione?
4-(3-chlorothiophene-2-carbonyl)piperazine-2,6-dione has a molecular weight of 258.69 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorothiophene-2-carbonyl)piperazine-2,6-dione is sourced from PubChem (CID 80642231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).