(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one

C15H12BrClO3S — CID 8856536

IUPAC(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
SMILESCOc1cc(Br)c(/C=C/C(=O)c2ccc(Cl)s2)cc1OC
InChIInChI=1S/C15H12BrClO3S/c1-19-12-7-9(10(16)8-13(12)20-2)3-4-11(18)14-5-6-15(17)21-14/h3-8H,1-2H3/b4-3+
InChIKeyREKCDBOHHTXXCG-ONEGZZNKSA-N
MW387.68 g/mol
LogP5.08
Rot. Bonds5

About (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one

(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one (PubChem CID 8856536) has the molecular formula C15H12BrClO3S and a molecular weight of 387.68 g/mol. Its IUPAC name is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
PubChem CID8856536
Molecular FormulaC15H12BrClO3S
Molecular Weight387.68 g/mol
Exact Mass385.94
IUPAC Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
SMILESCOc1cc(Br)c(/C=C/C(=O)c2ccc(Cl)s2)cc1OC
InChIInChI=1S/C15H12BrClO3S/c1-19-12-7-9(10(16)8-13(12)20-2)3-4-11(18)14-5-6-15(17)21-14/h3-8H,1-2H3/b4-3+
InChIKeyREKCDBOHHTXXCG-ONEGZZNKSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.68
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 6000582
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142752529
(E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 8833244
(E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one
CID 7946945
(E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 8833223
(2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate
CID 8939939
methyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate
CID 91942100
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78787154
3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide
CID 131848176
(Z)-1,3-bis(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 92532745
(E)-1-(4-bromothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 19569502

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one (CID 8856536) is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one is COc1cc(Br)c(/C=C/C(=O)c2ccc(Cl)s2)cc1OC.
What is the InChIKey of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The InChIKey is REKCDBOHHTXXCG-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H12BrClO3S/c1-19-12-7-9(10(16)8-13(12)20-2)3-4-11(18)14-5-6-15(17)21-14/h3-8H,1-2H3/b4-3+.
What are the key properties of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one has a molecular weight of 387.68 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 8856536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).