6-(1-benzothiophen-2-yl)-3-(trifluoromethyl)chromen-4-one

C18H9F3O2S — CID 166446291

IUPAC6-(1-benzothiophen-2-yl)-3-(trifluoromethyl)chromen-4-one
SMILESO=c1c(C(F)(F)F)coc2ccc(-c3cc4ccccc4s3)cc12
InChIInChI=1S/C18H9F3O2S/c19-18(20,21)13-9-23-14-6-5-11(7-12(14)17(13)22)16-8-10-3-1-2-4-15(10)24-16/h1-9H
InChIKeyUBCHNHMEJOZBCZ-UHFFFAOYSA-N
MW346.33 g/mol
LogP5.69
Rot. Bonds1

About 6-(1-benzothiophen-2-yl)-3-(trifluoromethyl)chromen-4-one

6-(1-benzothiophen-2-yl)-3-(trifluoromethyl)chromen-4-one (PubChem CID 166446291) has the molecular formula C18H9F3O2S and a molecular weight of 346.33 g/mol. Its IUPAC name is 6-(1-benzothiophen-2-yl)-3-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name6-(1-benzothiophen-2-yl)-3-(trifluoromethyl)chromen-4-one
PubChem CID166446291
Molecular FormulaC18H9F3O2S
Molecular Weight346.33 g/mol
Exact Mass346.03
IUPAC Name6-(1-benzothiophen-2-yl)-3-(trifluoromethyl)chromen-4-one
SMILESO=c1c(C(F)(F)F)coc2ccc(-c3cc4ccccc4s3)cc12
InChIInChI=1S/C18H9F3O2S/c19-18(20,21)13-9-23-14-6-5-11(7-12(14)17(13)22)16-8-10-3-1-2-4-15(10)24-16/h1-9H
InChIKeyUBCHNHMEJOZBCZ-UHFFFAOYSA-N
XLogP5.69
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.33
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-2-yl)-3-(trifluoromethyl)chromen-4-one?
The IUPAC name of 6-(1-benzothiophen-2-yl)-3-(trifluoromethyl)chromen-4-one (CID 166446291) is 6-(1-benzothiophen-2-yl)-3-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 6-(1-benzothiophen-2-yl)-3-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 6-(1-benzothiophen-2-yl)-3-(trifluoromethyl)chromen-4-one is O=c1c(C(F)(F)F)coc2ccc(-c3cc4ccccc4s3)cc12.
What is the InChIKey of 6-(1-benzothiophen-2-yl)-3-(trifluoromethyl)chromen-4-one?
The InChIKey is UBCHNHMEJOZBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3O2S/c19-18(20,21)13-9-23-14-6-5-11(7-12(14)17(13)22)16-8-10-3-1-2-4-15(10)24-16/h1-9H.
What are the key properties of 6-(1-benzothiophen-2-yl)-3-(trifluoromethyl)chromen-4-one?
6-(1-benzothiophen-2-yl)-3-(trifluoromethyl)chromen-4-one has a molecular weight of 346.33 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-2-yl)-3-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 166446291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).