2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran

C14H10BrClOS — CID 81147349

IUPAC2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran
SMILESCc1ccc(C(Cl)c2csc3c(Br)cccc23)o1
InChIInChI=1S/C14H10BrClOS/c1-8-5-6-12(17-8)13(16)10-7-18-14-9(10)3-2-4-11(14)15/h2-7,13H,1H3
InChIKeyMFHRUHLRSDOKEO-UHFFFAOYSA-N
MW341.66 g/mol
LogP5.89
Rot. Bonds2

About 2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran

2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran (PubChem CID 81147349) has the molecular formula C14H10BrClOS and a molecular weight of 341.66 g/mol. Its IUPAC name is 2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran.

Molecular Properties

Compound Name2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran
PubChem CID81147349
Molecular FormulaC14H10BrClOS
Molecular Weight341.66 g/mol
Exact Mass339.93
IUPAC Name2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran
SMILESCc1ccc(C(Cl)c2csc3c(Br)cccc23)o1
InChIInChI=1S/C14H10BrClOS/c1-8-5-6-12(17-8)13(16)10-7-18-14-9(10)3-2-4-11(14)15/h2-7,13H,1H3
InChIKeyMFHRUHLRSDOKEO-UHFFFAOYSA-N
XLogP5.89
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.66
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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Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran?
The IUPAC name of 2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran (CID 81147349) is 2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran.
What is the SMILES notation for 2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran?
The canonical SMILES for 2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran is Cc1ccc(C(Cl)c2csc3c(Br)cccc23)o1.
What is the InChIKey of 2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran?
The InChIKey is MFHRUHLRSDOKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClOS/c1-8-5-6-12(17-8)13(16)10-7-18-14-9(10)3-2-4-11(14)15/h2-7,13H,1H3.
What are the key properties of 2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran?
2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran has a molecular weight of 341.66 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 2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran is sourced from PubChem (CID 81147349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).