2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone

C16H17BrO3S — CID 114967422

IUPAC2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)Cc2ccc(Br)s2)cc1OCC
InChIInChI=1S/C16H17BrO3S/c1-3-19-14-7-5-11(9-15(14)20-4-2)13(18)10-12-6-8-16(17)21-12/h5-9H,3-4,10H2,1-2H3
InChIKeyXYCQSWODLFIFCQ-UHFFFAOYSA-N
MW369.28 g/mol
LogP4.73
Rot. Bonds7

About 2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone

2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone (PubChem CID 114967422) has the molecular formula C16H17BrO3S and a molecular weight of 369.28 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone
PubChem CID114967422
Molecular FormulaC16H17BrO3S
Molecular Weight369.28 g/mol
Exact Mass368.01
IUPAC Name2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)Cc2ccc(Br)s2)cc1OCC
InChIInChI=1S/C16H17BrO3S/c1-3-19-14-7-5-11(9-15(14)20-4-2)13(18)10-12-6-8-16(17)21-12/h5-9H,3-4,10H2,1-2H3
InChIKeyXYCQSWODLFIFCQ-UHFFFAOYSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromothiophen-2-yl)-1-(2-ethoxyphenyl)ethanone
CID 113330338
1-(3-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethanone
CID 82809288
2-(5-bromothiophen-2-yl)-1-(3-chloro-4,5-dimethoxyphenyl)ethanone
CID 62620241
2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 114967413
2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethanone
CID 114967386
bis(3,4-diethoxyphenyl)methanone
CID 135325793
2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride
CID 131632754
2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 114967329
1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one
CID 43337636
1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone
CID 116553831
5-bromo-N'-(3-ethoxy-4-methoxybenzoyl)thiophene-2-carbohydrazide
CID 31728509
5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62934490

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone?
The IUPAC name of 2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone (CID 114967422) is 2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone is CCOc1ccc(C(=O)Cc2ccc(Br)s2)cc1OCC.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone?
The InChIKey is XYCQSWODLFIFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3S/c1-3-19-14-7-5-11(9-15(14)20-4-2)13(18)10-12-6-8-16(17)21-12/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone?
2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone has a molecular weight of 369.28 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone is sourced from PubChem (CID 114967422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).