(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4,5-dibromothiophen-2-yl)methanone

C13H7Br2ClO2S — CID 104544748

IUPAC(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4,5-dibromothiophen-2-yl)methanone
SMILESO=C(c1cc(Br)c(Br)s1)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C13H7Br2ClO2S/c14-9-5-10(19-13(9)15)11(17)8-4-7(16)3-6-1-2-18-12(6)8/h3-5H,1-2H2
InChIKeyCOZLVEAGKOIBRK-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.09
Rot. Bonds2

About (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4,5-dibromothiophen-2-yl)methanone

(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4,5-dibromothiophen-2-yl)methanone (PubChem CID 104544748) has the molecular formula C13H7Br2ClO2S and a molecular weight of 422.53 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4,5-dibromothiophen-2-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4,5-dibromothiophen-2-yl)methanone
PubChem CID104544748
Molecular FormulaC13H7Br2ClO2S
Molecular Weight422.53 g/mol
Exact Mass419.82
IUPAC Name(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4,5-dibromothiophen-2-yl)methanone
SMILESO=C(c1cc(Br)c(Br)s1)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C13H7Br2ClO2S/c14-9-5-10(19-13(9)15)11(17)8-4-7(16)3-6-1-2-18-12(6)8/h3-5H,1-2H2
InChIKeyCOZLVEAGKOIBRK-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-4-chlorophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 107998411
(3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 107874215
(4,5-dibromothiophen-2-yl)-(2,5-dichlorophenyl)methanone
CID 80532703
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(2,4,6-trimethylphenyl)methanone
CID 104544697
(5-amino-2,4-dimethylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 102707076
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(3-methylthiophen-2-yl)methanone
CID 113425375
(4-amino-3-chlorophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 104544276
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(3-chloro-4-iodophenyl)methanone
CID 103219837
(2-amino-3-chlorophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 104544267
4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one
CID 105400931
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-cycloheptylmethanone
CID 113425372
1-(6-chloro-3,4-dihydro-2H-chromen-8-yl)ethanone
CID 10560433

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4,5-dibromothiophen-2-yl)methanone?
The IUPAC name of (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4,5-dibromothiophen-2-yl)methanone (CID 104544748) is (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4,5-dibromothiophen-2-yl)methanone.
What is the SMILES notation for (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4,5-dibromothiophen-2-yl)methanone?
The canonical SMILES for (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4,5-dibromothiophen-2-yl)methanone is O=C(c1cc(Br)c(Br)s1)c1cc(Cl)cc2c1OCC2.
What is the InChIKey of (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4,5-dibromothiophen-2-yl)methanone?
The InChIKey is COZLVEAGKOIBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2ClO2S/c14-9-5-10(19-13(9)15)11(17)8-4-7(16)3-6-1-2-18-12(6)8/h3-5H,1-2H2.
What are the key properties of (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4,5-dibromothiophen-2-yl)methanone?
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4,5-dibromothiophen-2-yl)methanone has a molecular weight of 422.53 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4,5-dibromothiophen-2-yl)methanone is sourced from PubChem (CID 104544748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).