(E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one

C11H5Br3OS2 — CID 19569577

IUPAC(E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)c(Br)s1)c1cc(Br)cs1
InChIInChI=1S/C11H5Br3OS2/c12-6-3-10(16-5-6)9(15)2-1-7-4-8(13)11(14)17-7/h1-5H/b2-1+
InChIKeyWCVHKHASLMPQKH-OWOJBTEDSA-N
MW457.01 g/mol
LogP5.99
Rot. Bonds3

About (E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one

(E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one (PubChem CID 19569577) has the molecular formula C11H5Br3OS2 and a molecular weight of 457.01 g/mol. Its IUPAC name is (E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
PubChem CID19569577
Molecular FormulaC11H5Br3OS2
Molecular Weight457.01 g/mol
Exact Mass453.73
IUPAC Name(E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)c(Br)s1)c1cc(Br)cs1
InChIInChI=1S/C11H5Br3OS2/c12-6-3-10(16-5-6)9(15)2-1-7-4-8(13)11(14)17-7/h1-5H/b2-1+
InChIKeyWCVHKHASLMPQKH-OWOJBTEDSA-N
XLogP5.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.01
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4,5-dibromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551200
(E)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 19569455
(E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one
CID 19571019
(E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557336
tert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate
CID 67205495
(E)-1-(4-bromothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19569640
(E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
CID 19568997
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one
CID 19544928
(E)-1-(4-bromothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 19569502
(E)-1-(4-bromothiophen-2-yl)-3-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one
CID 19569650
(E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565201
(E)-3-(4-bromothiophen-2-yl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8833095

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one (CID 19569577) is (E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one is O=C(/C=C/c1cc(Br)c(Br)s1)c1cc(Br)cs1.
What is the InChIKey of (E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one?
The InChIKey is WCVHKHASLMPQKH-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H5Br3OS2/c12-6-3-10(16-5-6)9(15)2-1-7-4-8(13)11(14)17-7/h1-5H/b2-1+.
What are the key properties of (E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one?
(E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one has a molecular weight of 457.01 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19569577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).