1-benzothiophen-2-yl-(5-bromo-2,4-difluorophenyl)methanone

C15H7BrF2OS — CID 22260723

IUPAC1-benzothiophen-2-yl-(5-bromo-2,4-difluorophenyl)methanone
SMILESO=C(c1cc2ccccc2s1)c1cc(Br)c(F)cc1F
InChIInChI=1S/C15H7BrF2OS/c16-10-6-9(11(17)7-12(10)18)15(19)14-5-8-3-1-2-4-13(8)20-14/h1-7H
InChIKeyYMMMBKDBMGMLKC-UHFFFAOYSA-N
MW353.19 g/mol
LogP5.17
Rot. Bonds2

About 1-benzothiophen-2-yl-(5-bromo-2,4-difluorophenyl)methanone

1-benzothiophen-2-yl-(5-bromo-2,4-difluorophenyl)methanone (PubChem CID 22260723) has the molecular formula C15H7BrF2OS and a molecular weight of 353.19 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-(5-bromo-2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-(5-bromo-2,4-difluorophenyl)methanone
PubChem CID22260723
Molecular FormulaC15H7BrF2OS
Molecular Weight353.19 g/mol
Exact Mass351.94
IUPAC Name1-benzothiophen-2-yl-(5-bromo-2,4-difluorophenyl)methanone
SMILESO=C(c1cc2ccccc2s1)c1cc(Br)c(F)cc1F
InChIInChI=1S/C15H7BrF2OS/c16-10-6-9(11(17)7-12(10)18)15(19)14-5-8-3-1-2-4-13(8)20-14/h1-7H
InChIKeyYMMMBKDBMGMLKC-UHFFFAOYSA-N
XLogP5.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.19
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-(5-bromo-2,4-difluorophenyl)methanone?
The IUPAC name of 1-benzothiophen-2-yl-(5-bromo-2,4-difluorophenyl)methanone (CID 22260723) is 1-benzothiophen-2-yl-(5-bromo-2,4-difluorophenyl)methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-(5-bromo-2,4-difluorophenyl)methanone?
The canonical SMILES for 1-benzothiophen-2-yl-(5-bromo-2,4-difluorophenyl)methanone is O=C(c1cc2ccccc2s1)c1cc(Br)c(F)cc1F.
What is the InChIKey of 1-benzothiophen-2-yl-(5-bromo-2,4-difluorophenyl)methanone?
The InChIKey is YMMMBKDBMGMLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrF2OS/c16-10-6-9(11(17)7-12(10)18)15(19)14-5-8-3-1-2-4-13(8)20-14/h1-7H.
What are the key properties of 1-benzothiophen-2-yl-(5-bromo-2,4-difluorophenyl)methanone?
1-benzothiophen-2-yl-(5-bromo-2,4-difluorophenyl)methanone has a molecular weight of 353.19 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-(5-bromo-2,4-difluorophenyl)methanone is sourced from PubChem (CID 22260723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).