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

C14H11BrO3S — CID 105088823

IUPAC2-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
SMILESO=C(Cc1ccc(Br)s1)c1cccc2c1OCCO2
InChIInChI=1S/C14H11BrO3S/c15-13-5-4-9(19-13)8-11(16)10-2-1-3-12-14(10)18-7-6-17-12/h1-5H,6-8H2
InChIKeyUZGXMEWMLWWUHY-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.71
Rot. Bonds3

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

2-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone (PubChem CID 105088823) has the molecular formula C14H11BrO3S and a molecular weight of 339.21 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
PubChem CID105088823
Molecular FormulaC14H11BrO3S
Molecular Weight339.21 g/mol
Exact Mass337.96
IUPAC Name2-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
SMILESO=C(Cc1ccc(Br)s1)c1cccc2c1OCCO2
InChIInChI=1S/C14H11BrO3S/c15-13-5-4-9(19-13)8-11(16)10-2-1-3-12-14(10)18-7-6-17-12/h1-5H,6-8H2
InChIKeyUZGXMEWMLWWUHY-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone
CID 61056888
1-(2-bromophenyl)-2-(5-bromothiophen-2-yl)ethanone
CID 62620833
2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 105128880
2-(5-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)ethanone
CID 107101557
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 105120682
2-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 105135675
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione
CID 90363736
2-(5-bromothiophen-2-yl)-1-quinoxalin-5-ylethanone
CID 105088874
2-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine
CID 105134447
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione
CID 90363742
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062740
2-(5-bromothiophen-2-yl)-1-(2-ethoxyphenyl)ethanone
CID 113330338

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone?
The IUPAC name of 2-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone (CID 105088823) is 2-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone is O=C(Cc1ccc(Br)s1)c1cccc2c1OCCO2.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone?
The InChIKey is UZGXMEWMLWWUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO3S/c15-13-5-4-9(19-13)8-11(16)10-2-1-3-12-14(10)18-7-6-17-12/h1-5H,6-8H2.
What are the key properties of 2-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone?
2-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone has a molecular weight of 339.21 g/mol, XLogP of 3.71, 3 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-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone is sourced from PubChem (CID 105088823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).