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

C12H12FN3O4S — CID 66751598

IUPAC(3S)-3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-3-fluoro-1-(hydroxymethyl)piperidine-2,6-dione
SMILESNc1scc2c1CN([C@]1(F)CCC(=O)N(CO)C1=O)C2=O
InChIInChI=1S/C12H12FN3O4S/c13-12(2-1-8(18)15(5-17)11(12)20)16-3-6-7(10(16)19)4-21-9(6)14/h4,17H,1-3,5,14H2/t12-/m1/s1
InChIKeyOCVBPYMABDUWGW-GFCCVEGCSA-N
MW313.31 g/mol
LogP0.05
Rot. Bonds2

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

(3S)-3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-3-fluoro-1-(hydroxymethyl)piperidine-2,6-dione (PubChem CID 66751598) has the molecular formula C12H12FN3O4S and a molecular weight of 313.31 g/mol. Its IUPAC name is (3S)-3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-3-fluoro-1-(hydroxymethyl)piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-3-fluoro-1-(hydroxymethyl)piperidine-2,6-dione
PubChem CID66751598
Molecular FormulaC12H12FN3O4S
Molecular Weight313.31 g/mol
Exact Mass313.05
IUPAC Name(3S)-3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-3-fluoro-1-(hydroxymethyl)piperidine-2,6-dione
SMILESNc1scc2c1CN([C@]1(F)CCC(=O)N(CO)C1=O)C2=O
InChIInChI=1S/C12H12FN3O4S/c13-12(2-1-8(18)15(5-17)11(12)20)16-3-6-7(10(16)19)4-21-9(6)14/h4,17H,1-3,5,14H2/t12-/m1/s1
InChIKeyOCVBPYMABDUWGW-GFCCVEGCSA-N
XLogP0.05
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-3-fluoro-1-(hydroxymethyl)piperidine-2,6-dione?
The IUPAC name of (3S)-3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-3-fluoro-1-(hydroxymethyl)piperidine-2,6-dione (CID 66751598) is (3S)-3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-3-fluoro-1-(hydroxymethyl)piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-3-fluoro-1-(hydroxymethyl)piperidine-2,6-dione?
The canonical SMILES for (3S)-3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-3-fluoro-1-(hydroxymethyl)piperidine-2,6-dione is Nc1scc2c1CN([C@]1(F)CCC(=O)N(CO)C1=O)C2=O.
What is the InChIKey of (3S)-3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-3-fluoro-1-(hydroxymethyl)piperidine-2,6-dione?
The InChIKey is OCVBPYMABDUWGW-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12FN3O4S/c13-12(2-1-8(18)15(5-17)11(12)20)16-3-6-7(10(16)19)4-21-9(6)14/h4,17H,1-3,5,14H2/t12-/m1/s1.
What are the key properties of (3S)-3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-3-fluoro-1-(hydroxymethyl)piperidine-2,6-dione?
(3S)-3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-3-fluoro-1-(hydroxymethyl)piperidine-2,6-dione has a molecular weight of 313.31 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-amino-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-3-fluoro-1-(hydroxymethyl)piperidine-2,6-dione is sourced from PubChem (CID 66751598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).