3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

C13H9BrO4S — CID 135621907

IUPAC3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cc(Br)cs2)c(=O)o1
InChIInChI=1S/C13H9BrO4S/c1-7-4-11(16)12(13(17)18-7)10(15)3-2-9-5-8(14)6-19-9/h2-6,16H,1H3/b3-2+
InChIKeyJXXXIJKXHNEPHB-NSCUHMNNSA-N
MW341.18 g/mol
LogP3.37
Rot. Bonds3

About 3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135621907) has the molecular formula C13H9BrO4S and a molecular weight of 341.18 g/mol. Its IUPAC name is 3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135621907
Molecular FormulaC13H9BrO4S
Molecular Weight341.18 g/mol
Exact Mass339.94
IUPAC Name3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cc(Br)cs2)c(=O)o1
InChIInChI=1S/C13H9BrO4S/c1-7-4-11(16)12(13(17)18-7)10(15)3-2-9-5-8(14)6-19-9/h2-6,16H,1H3/b3-2+
InChIKeyJXXXIJKXHNEPHB-NSCUHMNNSA-N
XLogP3.37
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3,3-difluoro-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one
CID 44578934
4-hydroxy-6-methyl-3-[3-(2-thienyl)acryloyl]-2H-pyran-2-one
CID 135409945
3-[(E)-3-(5-bromo-2-thienyl)prop-2-enoyl]-4-hydroxy-6-methyl-pyran-2-one
CID 135621881
3-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-difluoroboranyloxy-6-methylpyran-2-one
CID 25141351
5-[(4-Bromothiophen-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 2805257
4,6-dimethyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one
CID 59268164
3-[2-(3-Bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one
CID 59938245
3-[2-(4-Bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one
CID 59938246
(2E)-2-[(4-bromothiophen-2-yl)methylidene]butanoic acid
CID 118432630
4-Hydroxy-6-methyl-3-(3-thiophen-2-ylprop-2-enoyl)pyran-2-one
CID 135483436
3-[(E)-3-(4,5-dibromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135621879
3-[(E)-3-(5-ethylthiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135621883

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (CID 135621907) is 3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2cc(Br)cs2)c(=O)o1.
What is the InChIKey of 3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is JXXXIJKXHNEPHB-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H9BrO4S/c1-7-4-11(16)12(13(17)18-7)10(15)3-2-9-5-8(14)6-19-9/h2-6,16H,1H3/b3-2+.
What are the key properties of 3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 341.18 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135621907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).