[2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanone

C22H12ClF3O2S — CID 127041633

IUPAC[2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)c1c(-c2ccc(Cl)cc2)sc2cc(O)ccc12
InChIInChI=1S/C22H12ClF3O2S/c23-15-7-3-13(4-8-15)21-19(17-10-9-16(27)11-18(17)29-21)20(28)12-1-5-14(6-2-12)22(24,25)26/h1-11,27H
InChIKeyIHWIPQOMCHCLQX-UHFFFAOYSA-N
MW432.85 g/mol
LogP7.18
Rot. Bonds3

About [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanone

[2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 127041633) has the molecular formula C22H12ClF3O2S and a molecular weight of 432.85 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID127041633
Molecular FormulaC22H12ClF3O2S
Molecular Weight432.85 g/mol
Exact Mass432.02
IUPAC Name[2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)c1c(-c2ccc(Cl)cc2)sc2cc(O)ccc12
InChIInChI=1S/C22H12ClF3O2S/c23-15-7-3-13(4-8-15)21-19(17-10-9-16(27)11-18(17)29-21)20(28)12-1-5-14(6-2-12)22(24,25)26/h1-11,27H
InChIKeyIHWIPQOMCHCLQX-UHFFFAOYSA-N
XLogP7.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.85
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 127041633) is [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)c1c(-c2ccc(Cl)cc2)sc2cc(O)ccc12.
What is the InChIKey of [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is IHWIPQOMCHCLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF3O2S/c23-15-7-3-13(4-8-15)21-19(17-10-9-16(27)11-18(17)29-21)20(28)12-1-5-14(6-2-12)22(24,25)26/h1-11,27H.
What are the key properties of [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
[2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 432.85 g/mol, XLogP of 7.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 127041633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).