6-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one

C16H13BrO3S — CID 62033653

IUPAC6-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2cc(OCC(=O)c3sccc3Br)ccc21
InChIInChI=1S/C16H13BrO3S/c17-13-6-7-21-16(13)15(19)9-20-11-4-5-12-10(8-11)2-1-3-14(12)18/h4-8H,1-3,9H2
InChIKeyJUZMONDDCMKJJZ-UHFFFAOYSA-N
MW365.25 g/mol
LogP4.29
Rot. Bonds4

About 6-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one

6-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 62033653) has the molecular formula C16H13BrO3S and a molecular weight of 365.25 g/mol. Its IUPAC name is 6-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID62033653
Molecular FormulaC16H13BrO3S
Molecular Weight365.25 g/mol
Exact Mass363.98
IUPAC Name6-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2cc(OCC(=O)c3sccc3Br)ccc21
InChIInChI=1S/C16H13BrO3S/c17-13-6-7-21-16(13)15(19)9-20-11-4-5-12-10(8-11)2-1-3-14(12)18/h4-8H,1-3,9H2
InChIKeyJUZMONDDCMKJJZ-UHFFFAOYSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 62033839
6-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 62034019
7-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 114939921
2-(4-bromo-3-fluorophenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 65201508
6-(3-methoxy-2-oxopropoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 107508131
1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone
CID 107169832
1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone
CID 43803922
1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone
CID 43799889
2-(2,3-dihydro-1H-inden-5-yloxy)-1-thiophen-2-ylethanone
CID 43411849
6-(4-oxopentoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 62033294
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112
2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid
CID 77074781

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 62033653) is 6-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2cc(OCC(=O)c3sccc3Br)ccc21.
What is the InChIKey of 6-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is JUZMONDDCMKJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO3S/c17-13-6-7-21-16(13)15(19)9-20-11-4-5-12-10(8-11)2-1-3-14(12)18/h4-8H,1-3,9H2.
What are the key properties of 6-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one?
6-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 365.25 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 62033653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).