(5-bromo-4-methylthiophen-2-yl)-(3,4-diethoxyphenyl)methanone

C16H17BrO3S — CID 79976793

IUPAC(5-bromo-4-methylthiophen-2-yl)-(3,4-diethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2cc(C)c(Br)s2)cc1OCC
InChIInChI=1S/C16H17BrO3S/c1-4-19-12-7-6-11(9-13(12)20-5-2)15(18)14-8-10(3)16(17)21-14/h6-9H,4-5H2,1-3H3
InChIKeyZZKOUYQEQZNHJY-UHFFFAOYSA-N
MW369.28 g/mol
LogP4.85
Rot. Bonds6

About (5-bromo-4-methylthiophen-2-yl)-(3,4-diethoxyphenyl)methanone

(5-bromo-4-methylthiophen-2-yl)-(3,4-diethoxyphenyl)methanone (PubChem CID 79976793) has the molecular formula C16H17BrO3S and a molecular weight of 369.28 g/mol. Its IUPAC name is (5-bromo-4-methylthiophen-2-yl)-(3,4-diethoxyphenyl)methanone.

Molecular Properties

Compound Name(5-bromo-4-methylthiophen-2-yl)-(3,4-diethoxyphenyl)methanone
PubChem CID79976793
Molecular FormulaC16H17BrO3S
Molecular Weight369.28 g/mol
Exact Mass368.01
IUPAC Name(5-bromo-4-methylthiophen-2-yl)-(3,4-diethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2cc(C)c(Br)s2)cc1OCC
InChIInChI=1S/C16H17BrO3S/c1-4-19-12-7-6-11(9-13(12)20-5-2)15(18)14-8-10(3)16(17)21-14/h6-9H,4-5H2,1-3H3
InChIKeyZZKOUYQEQZNHJY-UHFFFAOYSA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(3,4-diethoxyphenyl)methanone
CID 135325793
(4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone
CID 80536132
5-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylthiophene-2-carboxamide
CID 79998079
(5-bromo-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 79997568
ethyl 3,4-diethoxybenzoate
CID 586407
1-(5-bromo-4-methylthiophen-2-yl)-2-ethoxyethanone
CID 115782885
(3-bromo-4-ethoxyphenyl)-(3-fluoro-4-methylphenyl)methanone
CID 104656819
2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone
CID 114967422
(4,5-dimethylthiophen-2-yl)-(3-ethoxyphenyl)methanone
CID 115791309
(3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 104656925
5-(5-bromo-4-methylthiophene-2-carbonyl)-1,3-dihydroindol-2-one
CID 79981848
(3-bromo-4-ethoxyphenyl)-(2,5-dimethylphenyl)methanone
CID 104656758

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-methylthiophen-2-yl)-(3,4-diethoxyphenyl)methanone?
The IUPAC name of (5-bromo-4-methylthiophen-2-yl)-(3,4-diethoxyphenyl)methanone (CID 79976793) is (5-bromo-4-methylthiophen-2-yl)-(3,4-diethoxyphenyl)methanone.
What is the SMILES notation for (5-bromo-4-methylthiophen-2-yl)-(3,4-diethoxyphenyl)methanone?
The canonical SMILES for (5-bromo-4-methylthiophen-2-yl)-(3,4-diethoxyphenyl)methanone is CCOc1ccc(C(=O)c2cc(C)c(Br)s2)cc1OCC.
What is the InChIKey of (5-bromo-4-methylthiophen-2-yl)-(3,4-diethoxyphenyl)methanone?
The InChIKey is ZZKOUYQEQZNHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3S/c1-4-19-12-7-6-11(9-13(12)20-5-2)15(18)14-8-10(3)16(17)21-14/h6-9H,4-5H2,1-3H3.
What are the key properties of (5-bromo-4-methylthiophen-2-yl)-(3,4-diethoxyphenyl)methanone?
(5-bromo-4-methylthiophen-2-yl)-(3,4-diethoxyphenyl)methanone has a molecular weight of 369.28 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-methylthiophen-2-yl)-(3,4-diethoxyphenyl)methanone is sourced from PubChem (CID 79976793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).