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

C14H11BrO2S — CID 8833223

IUPAC(E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)c1ccc(Br)s1
InChIInChI=1S/C14H11BrO2S/c1-17-12-5-3-2-4-10(12)6-7-11(16)13-8-9-14(15)18-13/h2-9H,1H3/b7-6+
InChIKeyRDJRQUGZTLIBRE-VOTSOKGWSA-N
MW323.21 g/mol
LogP4.42
Rot. Bonds4

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

(E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 8833223) has the molecular formula C14H11BrO2S and a molecular weight of 323.21 g/mol. Its IUPAC name is (E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID8833223
Molecular FormulaC14H11BrO2S
Molecular Weight323.21 g/mol
Exact Mass321.97
IUPAC Name(E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)c1ccc(Br)s1
InChIInChI=1S/C14H11BrO2S/c1-17-12-5-3-2-4-10(12)6-7-11(16)13-8-9-14(15)18-13/h2-9H,1H3/b7-6+
InChIKeyRDJRQUGZTLIBRE-VOTSOKGWSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 54.42
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)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 8833244
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
(E)-1-(5-bromothiophen-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8833211
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
(E)-3-(2-ethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 60503498
(E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 8833219
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
(E)-3-(2,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9213043
(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 6447965
(E)-3-(2-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 6262995
(E)-N-(2-bromophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 734257
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8856536

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one (CID 8833223) is (E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1/C=C/C(=O)c1ccc(Br)s1.
What is the InChIKey of (E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is RDJRQUGZTLIBRE-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H11BrO2S/c1-17-12-5-3-2-4-10(12)6-7-11(16)13-8-9-14(15)18-13/h2-9H,1H3/b7-6+.
What are the key properties of (E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
(E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 323.21 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8833223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).