3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one

C13H12BrFN2O2S — CID 129219446

IUPAC3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one
SMILESO=C(Cn1ccc2scc(Br)c2c1=O)N1CCC(F)C1
InChIInChI=1S/C13H12BrFN2O2S/c14-9-7-20-10-2-4-17(13(19)12(9)10)6-11(18)16-3-1-8(15)5-16/h2,4,7-8H,1,3,5-6H2
InChIKeyFSPPTOFZXJQOOR-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.40
Rot. Bonds2

About 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one

3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one (PubChem CID 129219446) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one
PubChem CID129219446
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC Name3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one
SMILESO=C(Cn1ccc2scc(Br)c2c1=O)N1CCC(F)C1
InChIInChI=1S/C13H12BrFN2O2S/c14-9-7-20-10-2-4-17(13(19)12(9)10)6-11(18)16-3-1-8(15)5-16/h2,4,7-8H,1,3,5-6H2
InChIKeyFSPPTOFZXJQOOR-UHFFFAOYSA-N
XLogP2.40
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one?
The IUPAC name of 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one (CID 129219446) is 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one?
The canonical SMILES for 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one is O=C(Cn1ccc2scc(Br)c2c1=O)N1CCC(F)C1.
What is the InChIKey of 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one?
The InChIKey is FSPPTOFZXJQOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c14-9-7-20-10-2-4-17(13(19)12(9)10)6-11(18)16-3-1-8(15)5-16/h2,4,7-8H,1,3,5-6H2.
What are the key properties of 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one?
3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one has a molecular weight of 359.22 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 129219446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).