2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one

C16H9BrO3S — CID 1001299

IUPAC2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one
SMILESO=C1C(=Cc2cc3c(cc2Br)OCO3)Sc2ccccc21
InChIInChI=1S/C16H9BrO3S/c17-11-7-13-12(19-8-20-13)5-9(11)6-15-16(18)10-3-1-2-4-14(10)21-15/h1-7H,8H2
InChIKeyPMDHYZFHEBEDHH-UHFFFAOYSA-N
MW361.22 g/mol
LogP4.51
Rot. Bonds1

About 2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one

2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one (PubChem CID 1001299) has the molecular formula C16H9BrO3S and a molecular weight of 361.22 g/mol. Its IUPAC name is 2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one
PubChem CID1001299
Molecular FormulaC16H9BrO3S
Molecular Weight361.22 g/mol
Exact Mass359.95
IUPAC Name2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one
SMILESO=C1C(=Cc2cc3c(cc2Br)OCO3)Sc2ccccc21
InChIInChI=1S/C16H9BrO3S/c17-11-7-13-12(19-8-20-13)5-9(11)6-15-16(18)10-3-1-2-4-14(10)21-15/h1-7H,8H2
InChIKeyPMDHYZFHEBEDHH-UHFFFAOYSA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one (CID 1001299) is 2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one is O=C1C(=Cc2cc3c(cc2Br)OCO3)Sc2ccccc21.
What is the InChIKey of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one?
The InChIKey is PMDHYZFHEBEDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrO3S/c17-11-7-13-12(19-8-20-13)5-9(11)6-15-16(18)10-3-1-2-4-14(10)21-15/h1-7H,8H2.
What are the key properties of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one?
2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one has a molecular weight of 361.22 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 1001299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).