[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone

C21H13FO3S — CID 127038229

IUPAC[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)c1sc2cc(O)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C21H13FO3S/c22-14-5-1-12(2-6-14)19-17-10-9-16(24)11-18(17)26-21(19)20(25)13-3-7-15(23)8-4-13/h1-11,23-24H
InChIKeyOFXGEPSXIVRDOT-UHFFFAOYSA-N
MW364.40 g/mol
LogP5.35
Rot. Bonds3

About [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone

[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone (PubChem CID 127038229) has the molecular formula C21H13FO3S and a molecular weight of 364.40 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone
PubChem CID127038229
Molecular FormulaC21H13FO3S
Molecular Weight364.40 g/mol
Exact Mass364.06
IUPAC Name[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)c1sc2cc(O)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C21H13FO3S/c22-14-5-1-12(2-6-14)19-17-10-9-16(24)11-18(17)26-21(19)20(25)13-3-7-15(23)8-4-13/h1-11,23-24H
InChIKeyOFXGEPSXIVRDOT-UHFFFAOYSA-N
XLogP5.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.40
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone (CID 127038229) is [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone is O=C(c1ccc(O)cc1)c1sc2cc(O)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is OFXGEPSXIVRDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FO3S/c22-14-5-1-12(2-6-14)19-17-10-9-16(24)11-18(17)26-21(19)20(25)13-3-7-15(23)8-4-13/h1-11,23-24H.
What are the key properties of [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone?
[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 364.40 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 127038229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).