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

C21H19FO2S — CID 127042277

IUPACcyclohexyl-[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]methanone
SMILESO=C(c1sc2cc(O)ccc2c1-c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C21H19FO2S/c22-15-8-6-13(7-9-15)19-17-11-10-16(23)12-18(17)25-21(19)20(24)14-4-2-1-3-5-14/h6-12,14,23H,1-5H2
InChIKeyNKQDICWOCQIBIF-UHFFFAOYSA-N
MW354.45 g/mol
LogP6.18
Rot. Bonds3

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

cyclohexyl-[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]methanone (PubChem CID 127042277) has the molecular formula C21H19FO2S and a molecular weight of 354.45 g/mol. Its IUPAC name is cyclohexyl-[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]methanone
PubChem CID127042277
Molecular FormulaC21H19FO2S
Molecular Weight354.45 g/mol
Exact Mass354.11
IUPAC Namecyclohexyl-[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]methanone
SMILESO=C(c1sc2cc(O)ccc2c1-c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C21H19FO2S/c22-15-8-6-13(7-9-15)19-17-11-10-16(23)12-18(17)25-21(19)20(24)14-4-2-1-3-5-14/h6-12,14,23H,1-5H2
InChIKeyNKQDICWOCQIBIF-UHFFFAOYSA-N
XLogP6.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]methanone?
The IUPAC name of cyclohexyl-[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]methanone (CID 127042277) is cyclohexyl-[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for cyclohexyl-[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]methanone?
The canonical SMILES for cyclohexyl-[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]methanone is O=C(c1sc2cc(O)ccc2c1-c1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of cyclohexyl-[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]methanone?
The InChIKey is NKQDICWOCQIBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO2S/c22-15-8-6-13(7-9-15)19-17-11-10-16(23)12-18(17)25-21(19)20(24)14-4-2-1-3-5-14/h6-12,14,23H,1-5H2.
What are the key properties of cyclohexyl-[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]methanone?
cyclohexyl-[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]methanone has a molecular weight of 354.45 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 127042277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).