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

C13H13FN2O3S — CID 66751540

IUPAC(3S)-1-ethyl-3-fluoro-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione
SMILESCCN1C(=O)CC[C@@](F)(N2Cc3cscc3C2=O)C1=O
InChIInChI=1S/C13H13FN2O3S/c1-2-15-10(17)3-4-13(14,12(15)19)16-5-8-6-20-7-9(8)11(16)18/h6-7H,2-5H2,1H3/t13-/m1/s1
InChIKeyQYQGUYFTMSDCQU-CYBMUJFWSA-N
MW296.32 g/mol
LogP1.54
Rot. Bonds2

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

(3S)-1-ethyl-3-fluoro-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione (PubChem CID 66751540) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is (3S)-1-ethyl-3-fluoro-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-1-ethyl-3-fluoro-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione
PubChem CID66751540
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name(3S)-1-ethyl-3-fluoro-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione
SMILESCCN1C(=O)CC[C@@](F)(N2Cc3cscc3C2=O)C1=O
InChIInChI=1S/C13H13FN2O3S/c1-2-15-10(17)3-4-13(14,12(15)19)16-5-8-6-20-7-9(8)11(16)18/h6-7H,2-5H2,1H3/t13-/m1/s1
InChIKeyQYQGUYFTMSDCQU-CYBMUJFWSA-N
XLogP1.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3S)-1-ethyl-3-fluoro-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione?
The IUPAC name of (3S)-1-ethyl-3-fluoro-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione (CID 66751540) is (3S)-1-ethyl-3-fluoro-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione.
What is the SMILES notation for (3S)-1-ethyl-3-fluoro-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione?
The canonical SMILES for (3S)-1-ethyl-3-fluoro-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione is CCN1C(=O)CC[C@@](F)(N2Cc3cscc3C2=O)C1=O.
What is the InChIKey of (3S)-1-ethyl-3-fluoro-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione?
The InChIKey is QYQGUYFTMSDCQU-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c1-2-15-10(17)3-4-13(14,12(15)19)16-5-8-6-20-7-9(8)11(16)18/h6-7H,2-5H2,1H3/t13-/m1/s1.
What are the key properties of (3S)-1-ethyl-3-fluoro-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione?
(3S)-1-ethyl-3-fluoro-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione has a molecular weight of 296.32 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-3-fluoro-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione is sourced from PubChem (CID 66751540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).