7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran

C14H11Br2ClOS — CID 104543958

IUPAC7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
SMILESCc1cc(C(Br)c2cc(Cl)cc3c2OCC3)sc1Br
InChIInChI=1S/C14H11Br2ClOS/c1-7-4-11(19-14(7)16)12(15)10-6-9(17)5-8-2-3-18-13(8)10/h4-6,12H,2-3H2,1H3
InChIKeyXLNPHIRRHAAJMX-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.89
Rot. Bonds2

About 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran

7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran (PubChem CID 104543958) has the molecular formula C14H11Br2ClOS and a molecular weight of 422.57 g/mol. Its IUPAC name is 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
PubChem CID104543958
Molecular FormulaC14H11Br2ClOS
Molecular Weight422.57 g/mol
Exact Mass419.86
IUPAC Name7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
SMILESCc1cc(C(Br)c2cc(Cl)cc3c2OCC3)sc1Br
InChIInChI=1S/C14H11Br2ClOS/c1-7-4-11(19-14(7)16)12(15)10-6-9(17)5-8-2-3-18-13(8)10/h4-6,12H,2-3H2,1H3
InChIKeyXLNPHIRRHAAJMX-UHFFFAOYSA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544052
5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 104543341
7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544026
7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 79997439
5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 104543596
7-[bromo(thiophen-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544018
N-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine
CID 104545690
7-[bromo(cyclopropyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544090
7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543990
7-(1-bromo-2-methylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104544047
7-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104543989
7-[bromo-(2-bromo-6-fluorophenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 114560746

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran (CID 104543958) is 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran is Cc1cc(C(Br)c2cc(Cl)cc3c2OCC3)sc1Br.
What is the InChIKey of 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
The InChIKey is XLNPHIRRHAAJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClOS/c1-7-4-11(19-14(7)16)12(15)10-6-9(17)5-8-2-3-18-13(8)10/h4-6,12H,2-3H2,1H3.
What are the key properties of 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran has a molecular weight of 422.57 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).