5-methoxy-3-methyl-3-phenyl-2-benzothiophen-1-one

C16H14O2S — CID 102475825

IUPAC5-methoxy-3-methyl-3-phenyl-2-benzothiophen-1-one
SMILESCOc1ccc2c(c1)C(C)(c1ccccc1)SC2=O
InChIInChI=1S/C16H14O2S/c1-16(11-6-4-3-5-7-11)14-10-12(18-2)8-9-13(14)15(17)19-16/h3-10H,1-2H3
InChIKeyLJYPTGBITNJOBX-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.85
Rot. Bonds2

About 5-methoxy-3-methyl-3-phenyl-2-benzothiophen-1-one

5-methoxy-3-methyl-3-phenyl-2-benzothiophen-1-one (PubChem CID 102475825) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 5-methoxy-3-methyl-3-phenyl-2-benzothiophen-1-one.

Molecular Properties

Compound Name5-methoxy-3-methyl-3-phenyl-2-benzothiophen-1-one
PubChem CID102475825
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Name5-methoxy-3-methyl-3-phenyl-2-benzothiophen-1-one
SMILESCOc1ccc2c(c1)C(C)(c1ccccc1)SC2=O
InChIInChI=1S/C16H14O2S/c1-16(11-6-4-3-5-7-11)14-10-12(18-2)8-9-13(14)15(17)19-16/h3-10H,1-2H3
InChIKeyLJYPTGBITNJOBX-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 134957694
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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-methyl-3-phenyl-2-benzothiophen-1-one?
The IUPAC name of 5-methoxy-3-methyl-3-phenyl-2-benzothiophen-1-one (CID 102475825) is 5-methoxy-3-methyl-3-phenyl-2-benzothiophen-1-one.
What is the SMILES notation for 5-methoxy-3-methyl-3-phenyl-2-benzothiophen-1-one?
The canonical SMILES for 5-methoxy-3-methyl-3-phenyl-2-benzothiophen-1-one is COc1ccc2c(c1)C(C)(c1ccccc1)SC2=O.
What is the InChIKey of 5-methoxy-3-methyl-3-phenyl-2-benzothiophen-1-one?
The InChIKey is LJYPTGBITNJOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S/c1-16(11-6-4-3-5-7-11)14-10-12(18-2)8-9-13(14)15(17)19-16/h3-10H,1-2H3.
What are the key properties of 5-methoxy-3-methyl-3-phenyl-2-benzothiophen-1-one?
5-methoxy-3-methyl-3-phenyl-2-benzothiophen-1-one has a molecular weight of 270.35 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methyl-3-phenyl-2-benzothiophen-1-one is sourced from PubChem (CID 102475825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).