1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one

C12H14BrNO2S — CID 115277144

IUPAC1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one
SMILESO=C1CCCN(C(=O)CCc2cc(Br)cs2)C1
InChIInChI=1S/C12H14BrNO2S/c13-9-6-11(17-8-9)3-4-12(16)14-5-1-2-10(15)7-14/h6,8H,1-5,7H2
InChIKeyXSENPRWXXMSDHT-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.63
Rot. Bonds3

About 1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one

1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one (PubChem CID 115277144) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one.

Molecular Properties

Compound Name1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one
PubChem CID115277144
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one
SMILESO=C1CCCN(C(=O)CCc2cc(Br)cs2)C1
InChIInChI=1S/C12H14BrNO2S/c13-9-6-11(17-8-9)3-4-12(16)14-5-1-2-10(15)7-14/h6,8H,1-5,7H2
InChIKeyXSENPRWXXMSDHT-UHFFFAOYSA-N
XLogP2.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one?
The IUPAC name of 1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one (CID 115277144) is 1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one.
What is the SMILES notation for 1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one?
The canonical SMILES for 1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one is O=C1CCCN(C(=O)CCc2cc(Br)cs2)C1.
What is the InChIKey of 1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one?
The InChIKey is XSENPRWXXMSDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c13-9-6-11(17-8-9)3-4-12(16)14-5-1-2-10(15)7-14/h6,8H,1-5,7H2.
What are the key properties of 1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one?
1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one has a molecular weight of 316.22 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one is sourced from PubChem (CID 115277144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).