2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde;ethane;3-fluoro-1-methylpyrrolidine

C16H22BrFN2O2S — CID 145329667

IUPAC2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde;ethane;3-fluoro-1-methylpyrrolidine
SMILESCC.CN1CCC(F)C1.O=CCn1ccc2scc(Br)c2c1=O
InChIInChI=1S/C9H6BrNO2S.C5H10FN.C2H6/c10-6-5-14-7-1-2-11(3-4-12)9(13)8(6)7;1-7-3-2-5(6)4-7;1-2/h1-2,4-5H,3H2;5H,2-4H2,1H3;1-2H3
InChIKeyMALLMOLARIYZCD-UHFFFAOYSA-N
MW405.33 g/mol
LogP3.71
Rot. Bonds2

About 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde;ethane;3-fluoro-1-methylpyrrolidine

2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde;ethane;3-fluoro-1-methylpyrrolidine (PubChem CID 145329667) has the molecular formula C16H22BrFN2O2S and a molecular weight of 405.33 g/mol. Its IUPAC name is 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde;ethane;3-fluoro-1-methylpyrrolidine.

Molecular Properties

Compound Name2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde;ethane;3-fluoro-1-methylpyrrolidine
PubChem CID145329667
Molecular FormulaC16H22BrFN2O2S
Molecular Weight405.33 g/mol
Exact Mass404.06
IUPAC Name2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde;ethane;3-fluoro-1-methylpyrrolidine
SMILESCC.CN1CCC(F)C1.O=CCn1ccc2scc(Br)c2c1=O
InChIInChI=1S/C9H6BrNO2S.C5H10FN.C2H6/c10-6-5-14-7-1-2-11(3-4-12)9(13)8(6)7;1-7-3-2-5(6)4-7;1-2/h1-2,4-5H,3H2;5H,2-4H2,1H3;1-2H3
InChIKeyMALLMOLARIYZCD-UHFFFAOYSA-N
XLogP3.71
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde;ethane;3-fluoro-1-methylpyrrolidine?
The IUPAC name of 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde;ethane;3-fluoro-1-methylpyrrolidine (CID 145329667) is 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde;ethane;3-fluoro-1-methylpyrrolidine.
What is the SMILES notation for 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde;ethane;3-fluoro-1-methylpyrrolidine?
The canonical SMILES for 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde;ethane;3-fluoro-1-methylpyrrolidine is CC.CN1CCC(F)C1.O=CCn1ccc2scc(Br)c2c1=O.
What is the InChIKey of 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde;ethane;3-fluoro-1-methylpyrrolidine?
The InChIKey is MALLMOLARIYZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2S.C5H10FN.C2H6/c10-6-5-14-7-1-2-11(3-4-12)9(13)8(6)7;1-7-3-2-5(6)4-7;1-2/h1-2,4-5H,3H2;5H,2-4H2,1H3;1-2H3.
What are the key properties of 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde;ethane;3-fluoro-1-methylpyrrolidine?
2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde;ethane;3-fluoro-1-methylpyrrolidine has a molecular weight of 405.33 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde;ethane;3-fluoro-1-methylpyrrolidine is sourced from PubChem (CID 145329667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).