1-(2,5-dibromothiophen-3-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone

C13H17Br2NOS — CID 83220747

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone
SMILESCCC1CCC(C)N1CC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C13H17Br2NOS/c1-3-9-5-4-8(2)16(9)7-11(17)10-6-12(14)18-13(10)15/h6,8-9H,3-5,7H2,1-2H3
InChIKeySGZYLUXTEWKLJX-UHFFFAOYSA-N
MW395.16 g/mol
LogP4.72
Rot. Bonds4

About 1-(2,5-dibromothiophen-3-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone

1-(2,5-dibromothiophen-3-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone (PubChem CID 83220747) has the molecular formula C13H17Br2NOS and a molecular weight of 395.16 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone
PubChem CID83220747
Molecular FormulaC13H17Br2NOS
Molecular Weight395.16 g/mol
Exact Mass392.94
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone
SMILESCCC1CCC(C)N1CC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C13H17Br2NOS/c1-3-9-5-4-8(2)16(9)7-11(17)10-6-12(14)18-13(10)15/h6,8-9H,3-5,7H2,1-2H3
InChIKeySGZYLUXTEWKLJX-UHFFFAOYSA-N
XLogP4.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.16
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone (CID 83220747) is 1-(2,5-dibromothiophen-3-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone is CCC1CCC(C)N1CC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone?
The InChIKey is SGZYLUXTEWKLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NOS/c1-3-9-5-4-8(2)16(9)7-11(17)10-6-12(14)18-13(10)15/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone has a molecular weight of 395.16 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 83220747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).