4-(3-amino-5-fluoro-1-benzothiophene-2-carbonyl)piperazine-2,6-dione

C13H10FN3O3S — CID 66061858

IUPAC4-(3-amino-5-fluoro-1-benzothiophene-2-carbonyl)piperazine-2,6-dione
SMILESNc1c(C(=O)N2CC(=O)NC(=O)C2)sc2ccc(F)cc12
InChIInChI=1S/C13H10FN3O3S/c14-6-1-2-8-7(3-6)11(15)12(21-8)13(20)17-4-9(18)16-10(19)5-17/h1-3H,4-5,15H2,(H,16,18,19)
InChIKeyKWEMQKVYIUZEJI-UHFFFAOYSA-N
MW307.31 g/mol
LogP0.72
Rot. Bonds1

About 4-(3-amino-5-fluoro-1-benzothiophene-2-carbonyl)piperazine-2,6-dione

4-(3-amino-5-fluoro-1-benzothiophene-2-carbonyl)piperazine-2,6-dione (PubChem CID 66061858) has the molecular formula C13H10FN3O3S and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-(3-amino-5-fluoro-1-benzothiophene-2-carbonyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-amino-5-fluoro-1-benzothiophene-2-carbonyl)piperazine-2,6-dione
PubChem CID66061858
Molecular FormulaC13H10FN3O3S
Molecular Weight307.31 g/mol
Exact Mass307.04
IUPAC Name4-(3-amino-5-fluoro-1-benzothiophene-2-carbonyl)piperazine-2,6-dione
SMILESNc1c(C(=O)N2CC(=O)NC(=O)C2)sc2ccc(F)cc12
InChIInChI=1S/C13H10FN3O3S/c14-6-1-2-8-7(3-6)11(15)12(21-8)13(20)17-4-9(18)16-10(19)5-17/h1-3H,4-5,15H2,(H,16,18,19)
InChIKeyKWEMQKVYIUZEJI-UHFFFAOYSA-N
XLogP0.72
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 50.72
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-amino-5-fluoro-1-benzothiophene-2-carbonyl)piperazine-2,6-dione?
The IUPAC name of 4-(3-amino-5-fluoro-1-benzothiophene-2-carbonyl)piperazine-2,6-dione (CID 66061858) is 4-(3-amino-5-fluoro-1-benzothiophene-2-carbonyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(3-amino-5-fluoro-1-benzothiophene-2-carbonyl)piperazine-2,6-dione?
The canonical SMILES for 4-(3-amino-5-fluoro-1-benzothiophene-2-carbonyl)piperazine-2,6-dione is Nc1c(C(=O)N2CC(=O)NC(=O)C2)sc2ccc(F)cc12.
What is the InChIKey of 4-(3-amino-5-fluoro-1-benzothiophene-2-carbonyl)piperazine-2,6-dione?
The InChIKey is KWEMQKVYIUZEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O3S/c14-6-1-2-8-7(3-6)11(15)12(21-8)13(20)17-4-9(18)16-10(19)5-17/h1-3H,4-5,15H2,(H,16,18,19).
What are the key properties of 4-(3-amino-5-fluoro-1-benzothiophene-2-carbonyl)piperazine-2,6-dione?
4-(3-amino-5-fluoro-1-benzothiophene-2-carbonyl)piperazine-2,6-dione has a molecular weight of 307.31 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-fluoro-1-benzothiophene-2-carbonyl)piperazine-2,6-dione is sourced from PubChem (CID 66061858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).