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

C12H11FN2O4S — CID 66751521

IUPAC(3S)-3-fluoro-1-(hydroxymethyl)-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione
SMILESO=C1CC[C@@](F)(N2Cc3cscc3C2=O)C(=O)N1CO
InChIInChI=1S/C12H11FN2O4S/c13-12(2-1-9(17)14(6-16)11(12)19)15-3-7-4-20-5-8(7)10(15)18/h4-5,16H,1-3,6H2/t12-/m1/s1
InChIKeySKOABOXZTZGKRL-GFCCVEGCSA-N
MW298.29 g/mol
LogP0.47
Rot. Bonds2

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

(3S)-3-fluoro-1-(hydroxymethyl)-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione (PubChem CID 66751521) has the molecular formula C12H11FN2O4S and a molecular weight of 298.29 g/mol. Its IUPAC name is (3S)-3-fluoro-1-(hydroxymethyl)-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-fluoro-1-(hydroxymethyl)-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione
PubChem CID66751521
Molecular FormulaC12H11FN2O4S
Molecular Weight298.29 g/mol
Exact Mass298.04
IUPAC Name(3S)-3-fluoro-1-(hydroxymethyl)-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione
SMILESO=C1CC[C@@](F)(N2Cc3cscc3C2=O)C(=O)N1CO
InChIInChI=1S/C12H11FN2O4S/c13-12(2-1-9(17)14(6-16)11(12)19)15-3-7-4-20-5-8(7)10(15)18/h4-5,16H,1-3,6H2/t12-/m1/s1
InChIKeySKOABOXZTZGKRL-GFCCVEGCSA-N
XLogP0.47
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.47
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 (3S)-3-fluoro-1-(hydroxymethyl)-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione?
The IUPAC name of (3S)-3-fluoro-1-(hydroxymethyl)-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione (CID 66751521) is (3S)-3-fluoro-1-(hydroxymethyl)-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-fluoro-1-(hydroxymethyl)-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione?
The canonical SMILES for (3S)-3-fluoro-1-(hydroxymethyl)-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione is O=C1CC[C@@](F)(N2Cc3cscc3C2=O)C(=O)N1CO.
What is the InChIKey of (3S)-3-fluoro-1-(hydroxymethyl)-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione?
The InChIKey is SKOABOXZTZGKRL-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H11FN2O4S/c13-12(2-1-9(17)14(6-16)11(12)19)15-3-7-4-20-5-8(7)10(15)18/h4-5,16H,1-3,6H2/t12-/m1/s1.
What are the key properties of (3S)-3-fluoro-1-(hydroxymethyl)-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione?
(3S)-3-fluoro-1-(hydroxymethyl)-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione has a molecular weight of 298.29 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoro-1-(hydroxymethyl)-3-(4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)piperidine-2,6-dione is sourced from PubChem (CID 66751521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).