(E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one

C16H15BrO3S — CID 8833219

IUPAC(E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2ccc(Br)s2)cc1OC
InChIInChI=1S/C16H15BrO3S/c1-3-20-13-7-5-11(10-14(13)19-2)4-6-12(18)15-8-9-16(17)21-15/h4-10H,3H2,1-2H3/b6-4+
InChIKeyPXUNORCWLCYZGZ-GQCTYLIASA-N
MW367.26 g/mol
LogP4.81
Rot. Bonds6

About (E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one

(E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 8833219) has the molecular formula C16H15BrO3S and a molecular weight of 367.26 g/mol. Its IUPAC name is (E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
PubChem CID8833219
Molecular FormulaC16H15BrO3S
Molecular Weight367.26 g/mol
Exact Mass365.99
IUPAC Name(E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2ccc(Br)s2)cc1OC
InChIInChI=1S/C16H15BrO3S/c1-3-20-13-7-5-11(10-14(13)19-2)4-6-12(18)15-8-9-16(17)21-15/h4-10H,3H2,1-2H3/b6-4+
InChIKeyPXUNORCWLCYZGZ-GQCTYLIASA-N
XLogP4.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9213036
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-(2-methoxy-4-prop-1-enylphenoxy)acetate
CID 3383524
(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-sulfonylprop-2-enamide
CID 175480997
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 34049038
(E)-1-(3,4-dimethoxyphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 8859171
(E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19563046
(E)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544755
(1E,6E)-1-(4-ethoxy-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 176896377
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 60503533
(E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 8833223
(E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 8833244

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one (CID 8833219) is (E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)c2ccc(Br)s2)cc1OC.
What is the InChIKey of (E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is PXUNORCWLCYZGZ-GQCTYLIASA-N. The full InChI is InChI=1S/C16H15BrO3S/c1-3-20-13-7-5-11(10-14(13)19-2)4-6-12(18)15-8-9-16(17)21-15/h4-10H,3H2,1-2H3/b6-4+.
What are the key properties of (E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
(E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 367.26 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8833219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).