3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-1-ethyl-3-fluoropiperidine-2,6-dione

C13H14FN3O3S — CID 66751468

IUPAC3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-1-ethyl-3-fluoropiperidine-2,6-dione
SMILESCCN1C(=O)CCC(F)(N2Cc3c(csc3N)C2=O)C1=O
InChIInChI=1S/C13H14FN3O3S/c1-2-16-9(18)3-4-13(14,12(16)20)17-5-7-8(11(17)19)6-21-10(7)15/h6H,2-5,15H2,1H3
InChIKeyCHMYKZLMGBNOAC-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.12
Rot. Bonds2

About 3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-1-ethyl-3-fluoropiperidine-2,6-dione

3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-1-ethyl-3-fluoropiperidine-2,6-dione (PubChem CID 66751468) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-1-ethyl-3-fluoropiperidine-2,6-dione.

Molecular Properties

Compound Name3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-1-ethyl-3-fluoropiperidine-2,6-dione
PubChem CID66751468
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-1-ethyl-3-fluoropiperidine-2,6-dione
SMILESCCN1C(=O)CCC(F)(N2Cc3c(csc3N)C2=O)C1=O
InChIInChI=1S/C13H14FN3O3S/c1-2-16-9(18)3-4-13(14,12(16)20)17-5-7-8(11(17)19)6-21-10(7)15/h6H,2-5,15H2,1H3
InChIKeyCHMYKZLMGBNOAC-UHFFFAOYSA-N
XLogP1.12
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-1-ethyl-3-fluoropiperidine-2,6-dione?
The IUPAC name of 3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-1-ethyl-3-fluoropiperidine-2,6-dione (CID 66751468) is 3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-1-ethyl-3-fluoropiperidine-2,6-dione.
What is the SMILES notation for 3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-1-ethyl-3-fluoropiperidine-2,6-dione?
The canonical SMILES for 3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-1-ethyl-3-fluoropiperidine-2,6-dione is CCN1C(=O)CCC(F)(N2Cc3c(csc3N)C2=O)C1=O.
What is the InChIKey of 3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-1-ethyl-3-fluoropiperidine-2,6-dione?
The InChIKey is CHMYKZLMGBNOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-2-16-9(18)3-4-13(14,12(16)20)17-5-7-8(11(17)19)6-21-10(7)15/h6H,2-5,15H2,1H3.
What are the key properties of 3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-1-ethyl-3-fluoropiperidine-2,6-dione?
3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-1-ethyl-3-fluoropiperidine-2,6-dione has a molecular weight of 311.34 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-1-ethyl-3-fluoropiperidine-2,6-dione is sourced from PubChem (CID 66751468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).