3-methoxy-1-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one

C14H13F3O2S — CID 58917905

IUPAC3-methoxy-1-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one
SMILESCOCCC(=O)c1sc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C14H13F3O2S/c1-8-10-4-3-9(14(15,16)17)7-12(10)20-13(8)11(18)5-6-19-2/h3-4,7H,5-6H2,1-2H3
InChIKeyZBXYZMZXWDRYDN-UHFFFAOYSA-N
MW302.32 g/mol
LogP4.45
Rot. Bonds4

About 3-methoxy-1-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one

3-methoxy-1-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one (PubChem CID 58917905) has the molecular formula C14H13F3O2S and a molecular weight of 302.32 g/mol. Its IUPAC name is 3-methoxy-1-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one
PubChem CID58917905
Molecular FormulaC14H13F3O2S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Name3-methoxy-1-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one
SMILESCOCCC(=O)c1sc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C14H13F3O2S/c1-8-10-4-3-9(14(15,16)17)7-12(10)20-13(8)11(18)5-6-19-2/h3-4,7H,5-6H2,1-2H3
InChIKeyZBXYZMZXWDRYDN-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_thiophene(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one (CID 58917905) is 3-methoxy-1-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one is COCCC(=O)c1sc2cc(C(F)(F)F)ccc2c1C.
What is the InChIKey of 3-methoxy-1-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one?
The InChIKey is ZBXYZMZXWDRYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O2S/c1-8-10-4-3-9(14(15,16)17)7-12(10)20-13(8)11(18)5-6-19-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 3-methoxy-1-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one?
3-methoxy-1-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one has a molecular weight of 302.32 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one is sourced from PubChem (CID 58917905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).