1-(2,5-dibromothiophen-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one

C15H12Br2O2S — CID 107967603

IUPAC1-(2,5-dibromothiophen-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
SMILESO=C(CCc1ccc2c(c1)CCO2)c1cc(Br)sc1Br
InChIInChI=1S/C15H12Br2O2S/c16-14-8-11(15(17)20-14)12(18)3-1-9-2-4-13-10(7-9)5-6-19-13/h2,4,7-8H,1,3,5-6H2
InChIKeyJXVJCVOGCANFSC-UHFFFAOYSA-N
MW416.13 g/mol
LogP5.02
Rot. Bonds4

About 1-(2,5-dibromothiophen-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one

1-(2,5-dibromothiophen-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one (PubChem CID 107967603) has the molecular formula C15H12Br2O2S and a molecular weight of 416.13 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
PubChem CID107967603
Molecular FormulaC15H12Br2O2S
Molecular Weight416.13 g/mol
Exact Mass413.89
IUPAC Name1-(2,5-dibromothiophen-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
SMILESO=C(CCc1ccc2c(c1)CCO2)c1cc(Br)sc1Br
InChIInChI=1S/C15H12Br2O2S/c16-14-8-11(15(17)20-14)12(18)3-1-9-2-4-13-10(7-9)5-6-19-13/h2,4,7-8H,1,3,5-6H2
InChIKeyJXVJCVOGCANFSC-UHFFFAOYSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.13
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 65447195
1-(5-amino-2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 116602879
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylsulfanylphenyl)propan-1-one
CID 114974257
1-[5-(aminomethyl)furan-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 116590101
1-(2-chloro-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 65446250
1-(cyclopenten-1-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 103447993
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(furan-3-yl)propan-1-one
CID 65444924
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylcarbamoyl bromide
CID 115194145
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-iodophenyl)propan-1-one
CID 114974271
3-(2,3-dihydro-1-benzofuran-5-yl)-1-pyridin-2-ylpropan-1-one
CID 65446245
1-(2,3-dihydro-1-benzofuran-5-yl)-4-(dimethylamino)-4-methylpentan-3-one
CID 79047128
4-amino-1-(2,3-dihydro-1-benzofuran-5-yl)pentan-3-one
CID 116551761

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one (CID 107967603) is 1-(2,5-dibromothiophen-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one is O=C(CCc1ccc2c(c1)CCO2)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
The InChIKey is JXVJCVOGCANFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2O2S/c16-14-8-11(15(17)20-14)12(18)3-1-9-2-4-13-10(7-9)5-6-19-13/h2,4,7-8H,1,3,5-6H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
1-(2,5-dibromothiophen-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one has a molecular weight of 416.13 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one is sourced from PubChem (CID 107967603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).