3-[5-(4-bromophenyl)thiophen-2-yl]-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one

C18H18BrNO2S — CID 78846065

IUPAC3-[5-(4-bromophenyl)thiophen-2-yl]-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2ccc(Br)cc2)s1)N1CCCC(O)C1
InChIInChI=1S/C18H18BrNO2S/c19-14-5-3-13(4-6-14)17-9-7-16(23-17)8-10-18(22)20-11-1-2-15(21)12-20/h3-10,15,21H,1-2,11-12H2
InChIKeyVPEROKBZJKKMMW-UHFFFAOYSA-N
MW392.32 g/mol
LogP4.17
Rot. Bonds3

About 3-[5-(4-bromophenyl)thiophen-2-yl]-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one

3-[5-(4-bromophenyl)thiophen-2-yl]-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one (PubChem CID 78846065) has the molecular formula C18H18BrNO2S and a molecular weight of 392.32 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)thiophen-2-yl]-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)thiophen-2-yl]-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
PubChem CID78846065
Molecular FormulaC18H18BrNO2S
Molecular Weight392.32 g/mol
Exact Mass391.02
IUPAC Name3-[5-(4-bromophenyl)thiophen-2-yl]-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2ccc(Br)cc2)s1)N1CCCC(O)C1
InChIInChI=1S/C18H18BrNO2S/c19-14-5-3-13(4-6-14)17-9-7-16(23-17)8-10-18(22)20-11-1-2-15(21)12-20/h3-10,15,21H,1-2,11-12H2
InChIKeyVPEROKBZJKKMMW-UHFFFAOYSA-N
XLogP4.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypiperidin-1-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
CID 110880467
4-[3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoyl]morpholine-2-carboxamide
CID 76878572
(E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 93040535
(E)-3-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415734
(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 51682318
(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 113290831
(E)-3-(5-bromothiophen-2-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422339
(E)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415694
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670
(E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 93040592
(E)-1-(3-hydroxypiperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 43415765
(E)-3-(3-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 107224874

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)thiophen-2-yl]-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-[5-(4-bromophenyl)thiophen-2-yl]-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one (CID 78846065) is 3-[5-(4-bromophenyl)thiophen-2-yl]-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-(4-bromophenyl)thiophen-2-yl]-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-[5-(4-bromophenyl)thiophen-2-yl]-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one is O=C(C=Cc1ccc(-c2ccc(Br)cc2)s1)N1CCCC(O)C1.
What is the InChIKey of 3-[5-(4-bromophenyl)thiophen-2-yl]-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one?
The InChIKey is VPEROKBZJKKMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO2S/c19-14-5-3-13(4-6-14)17-9-7-16(23-17)8-10-18(22)20-11-1-2-15(21)12-20/h3-10,15,21H,1-2,11-12H2.
What are the key properties of 3-[5-(4-bromophenyl)thiophen-2-yl]-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one?
3-[5-(4-bromophenyl)thiophen-2-yl]-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one has a molecular weight of 392.32 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)thiophen-2-yl]-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 78846065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).