7-[1-benzothiophen-2-yl(bromo)methyl]-5-bromo-2,3-dihydro-1-benzofuran

C17H12Br2OS — CID 104543522

IUPAC7-[1-benzothiophen-2-yl(bromo)methyl]-5-bromo-2,3-dihydro-1-benzofuran
SMILESBrc1cc2c(c(C(Br)c3cc4ccccc4s3)c1)OCC2
InChIInChI=1S/C17H12Br2OS/c18-12-7-11-5-6-20-17(11)13(9-12)16(19)15-8-10-3-1-2-4-14(10)21-15/h1-4,7-9,16H,5-6H2
InChIKeyXXJKPCRXELBYNU-UHFFFAOYSA-N
MW424.16 g/mol
LogP6.08
Rot. Bonds2

About 7-[1-benzothiophen-2-yl(bromo)methyl]-5-bromo-2,3-dihydro-1-benzofuran

7-[1-benzothiophen-2-yl(bromo)methyl]-5-bromo-2,3-dihydro-1-benzofuran (PubChem CID 104543522) has the molecular formula C17H12Br2OS and a molecular weight of 424.16 g/mol. Its IUPAC name is 7-[1-benzothiophen-2-yl(bromo)methyl]-5-bromo-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-[1-benzothiophen-2-yl(bromo)methyl]-5-bromo-2,3-dihydro-1-benzofuran
PubChem CID104543522
Molecular FormulaC17H12Br2OS
Molecular Weight424.16 g/mol
Exact Mass421.90
IUPAC Name7-[1-benzothiophen-2-yl(bromo)methyl]-5-bromo-2,3-dihydro-1-benzofuran
SMILESBrc1cc2c(c(C(Br)c3cc4ccccc4s3)c1)OCC2
InChIInChI=1S/C17H12Br2OS/c18-12-7-11-5-6-20-17(11)13(9-12)16(19)15-8-10-3-1-2-4-14(10)21-15/h1-4,7-9,16H,5-6H2
InChIKeyXXJKPCRXELBYNU-UHFFFAOYSA-N
XLogP6.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.16
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[1-benzothiophen-2-yl(bromo)methyl]-5-bromo-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-[1-benzothiophen-2-yl(bromo)methyl]-5-bromo-2,3-dihydro-1-benzofuran (CID 104543522) is 7-[1-benzothiophen-2-yl(bromo)methyl]-5-bromo-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-[1-benzothiophen-2-yl(bromo)methyl]-5-bromo-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-[1-benzothiophen-2-yl(bromo)methyl]-5-bromo-2,3-dihydro-1-benzofuran is Brc1cc2c(c(C(Br)c3cc4ccccc4s3)c1)OCC2.
What is the InChIKey of 7-[1-benzothiophen-2-yl(bromo)methyl]-5-bromo-2,3-dihydro-1-benzofuran?
The InChIKey is XXJKPCRXELBYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2OS/c18-12-7-11-5-6-20-17(11)13(9-12)16(19)15-8-10-3-1-2-4-14(10)21-15/h1-4,7-9,16H,5-6H2.
What are the key properties of 7-[1-benzothiophen-2-yl(bromo)methyl]-5-bromo-2,3-dihydro-1-benzofuran?
7-[1-benzothiophen-2-yl(bromo)methyl]-5-bromo-2,3-dihydro-1-benzofuran has a molecular weight of 424.16 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-benzothiophen-2-yl(bromo)methyl]-5-bromo-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).