3-[(E)-3-(4,5-dibromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

C13H8Br2O4S — CID 135621879

IUPAC3-[(E)-3-(4,5-dibromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cc(Br)c(Br)s2)c(=O)o1
InChIInChI=1S/C13H8Br2O4S/c1-6-4-10(17)11(13(18)19-6)9(16)3-2-7-5-8(14)12(15)20-7/h2-5,17H,1H3/b3-2+
InChIKeyHTPQNJRIBPALLA-NSCUHMNNSA-N
MW420.08 g/mol
LogP4.14
Rot. Bonds3

About 3-[(E)-3-(4,5-dibromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

3-[(E)-3-(4,5-dibromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135621879) has the molecular formula C13H8Br2O4S and a molecular weight of 420.08 g/mol. Its IUPAC name is 3-[(E)-3-(4,5-dibromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(E)-3-(4,5-dibromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135621879
Molecular FormulaC13H8Br2O4S
Molecular Weight420.08 g/mol
Exact Mass417.85
IUPAC Name3-[(E)-3-(4,5-dibromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cc(Br)c(Br)s2)c(=O)o1
InChIInChI=1S/C13H8Br2O4S/c1-6-4-10(17)11(13(18)19-6)9(16)3-2-7-5-8(14)12(15)20-7/h2-5,17H,1H3/b3-2+
InChIKeyHTPQNJRIBPALLA-NSCUHMNNSA-N
XLogP4.14
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.08
LogP ≤ 54.14
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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4,5-dibromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(E)-3-(4,5-dibromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (CID 135621879) is 3-[(E)-3-(4,5-dibromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(E)-3-(4,5-dibromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(E)-3-(4,5-dibromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2cc(Br)c(Br)s2)c(=O)o1.
What is the InChIKey of 3-[(E)-3-(4,5-dibromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is HTPQNJRIBPALLA-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H8Br2O4S/c1-6-4-10(17)11(13(18)19-6)9(16)3-2-7-5-8(14)12(15)20-7/h2-5,17H,1H3/b3-2+.
What are the key properties of 3-[(E)-3-(4,5-dibromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
3-[(E)-3-(4,5-dibromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 420.08 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4,5-dibromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135621879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).