1-[(5-bromothiophen-2-yl)methyl]-3-ethylpiperazin-2-one

C11H15BrN2OS — CID 63601575

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-ethylpiperazin-2-one
SMILESCCC1NCCN(Cc2ccc(Br)s2)C1=O
InChIInChI=1S/C11H15BrN2OS/c1-2-9-11(15)14(6-5-13-9)7-8-3-4-10(12)16-8/h3-4,9,13H,2,5-7H2,1H3
InChIKeyYGGLXGQHIPPFPO-UHFFFAOYSA-N
MW303.23 g/mol
LogP2.22
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)methyl]-3-ethylpiperazin-2-one

1-[(5-bromothiophen-2-yl)methyl]-3-ethylpiperazin-2-one (PubChem CID 63601575) has the molecular formula C11H15BrN2OS and a molecular weight of 303.23 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-ethylpiperazin-2-one
PubChem CID63601575
Molecular FormulaC11H15BrN2OS
Molecular Weight303.23 g/mol
Exact Mass302.01
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-ethylpiperazin-2-one
SMILESCCC1NCCN(Cc2ccc(Br)s2)C1=O
InChIInChI=1S/C11H15BrN2OS/c1-2-9-11(15)14(6-5-13-9)7-8-3-4-10(12)16-8/h3-4,9,13H,2,5-7H2,1H3
InChIKeyYGGLXGQHIPPFPO-UHFFFAOYSA-N
XLogP2.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-ethylpiperazin-2-one?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-ethylpiperazin-2-one (CID 63601575) is 1-[(5-bromothiophen-2-yl)methyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-ethylpiperazin-2-one is CCC1NCCN(Cc2ccc(Br)s2)C1=O.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-ethylpiperazin-2-one?
The InChIKey is YGGLXGQHIPPFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS/c1-2-9-11(15)14(6-5-13-9)7-8-3-4-10(12)16-8/h3-4,9,13H,2,5-7H2,1H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-ethylpiperazin-2-one?
1-[(5-bromothiophen-2-yl)methyl]-3-ethylpiperazin-2-one has a molecular weight of 303.23 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 63601575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).