3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,4-diol

C25H16F3NO2S — CID 68877705

IUPAC3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,4-diol
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2c(O)sc3cccc(O)c23)c1
InChIInChI=1S/C25H16F3NO2S/c1-13-12-29-23-16(7-3-8-17(23)25(26,27)28)20(13)14-5-2-6-15(11-14)21-22-18(30)9-4-10-19(22)32-24(21)31/h2-12,30-31H,1H3
InChIKeyDNISJMFZDTWMRA-UHFFFAOYSA-N
MW451.47 g/mol
LogP7.52
Rot. Bonds2

About 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,4-diol

3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,4-diol (PubChem CID 68877705) has the molecular formula C25H16F3NO2S and a molecular weight of 451.47 g/mol. Its IUPAC name is 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,4-diol.

Molecular Properties

Compound Name3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,4-diol
PubChem CID68877705
Molecular FormulaC25H16F3NO2S
Molecular Weight451.47 g/mol
Exact Mass451.09
IUPAC Name3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,4-diol
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2c(O)sc3cccc(O)c23)c1
InChIInChI=1S/C25H16F3NO2S/c1-13-12-29-23-16(7-3-8-17(23)25(26,27)28)20(13)14-5-2-6-15(11-14)21-22-18(30)9-4-10-19(22)32-24(21)31/h2-12,30-31H,1H3
InChIKeyDNISJMFZDTWMRA-UHFFFAOYSA-N
XLogP7.52
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,4-diol?
The IUPAC name of 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,4-diol (CID 68877705) is 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,4-diol.
What is the SMILES notation for 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,4-diol?
The canonical SMILES for 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,4-diol is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2c(O)sc3cccc(O)c23)c1.
What is the InChIKey of 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,4-diol?
The InChIKey is DNISJMFZDTWMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3NO2S/c1-13-12-29-23-16(7-3-8-17(23)25(26,27)28)20(13)14-5-2-6-15(11-14)21-22-18(30)9-4-10-19(22)32-24(21)31/h2-12,30-31H,1H3.
What are the key properties of 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,4-diol?
3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,4-diol has a molecular weight of 451.47 g/mol, XLogP of 7.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,4-diol is sourced from PubChem (CID 68877705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).