3-(5-bromothiophen-2-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one

C13H16BrNOS — CID 78770488

IUPAC3-(5-bromothiophen-2-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCCCN1C(=O)C=Cc1ccc(Br)s1
InChIInChI=1S/C13H16BrNOS/c1-10-4-2-3-9-15(10)13(16)8-6-11-5-7-12(14)17-11/h5-8,10H,2-4,9H2,1H3
InChIKeyVLZOLAVFVWURNE-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.92
Rot. Bonds2

About 3-(5-bromothiophen-2-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one

3-(5-bromothiophen-2-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 78770488) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID78770488
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name3-(5-bromothiophen-2-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCCCN1C(=O)C=Cc1ccc(Br)s1
InChIInChI=1S/C13H16BrNOS/c1-10-4-2-3-9-15(10)13(16)8-6-11-5-7-12(14)17-11/h5-8,10H,2-4,9H2,1H3
InChIKeyVLZOLAVFVWURNE-UHFFFAOYSA-N
XLogP3.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775201
(Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
CID 97305758
3-(4-chlorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 2931190
(E)-3-(5-bromothiophen-2-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8949622
(E)-3-(5-bromothiophen-2-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422339
(E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 115342584
1-(2-methylpiperidin-1-yl)but-2-en-1-one
CID 78907190
(E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
CID 81099528
(E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 42905212
(2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999181
cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate
CID 70627909
3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 75616631

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(5-bromothiophen-2-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one (CID 78770488) is 3-(5-bromothiophen-2-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one is CC1CCCCN1C(=O)C=Cc1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is VLZOLAVFVWURNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-10-4-2-3-9-15(10)13(16)8-6-11-5-7-12(14)17-11/h5-8,10H,2-4,9H2,1H3.
What are the key properties of 3-(5-bromothiophen-2-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
3-(5-bromothiophen-2-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 314.25 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 78770488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).