2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol

C23H25FO2S — CID 143099697

IUPAC2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol
SMILESCCc1ccc(Cc2csc3ccc(C4CC(O)CC(CF)O4)cc23)cc1
InChIInChI=1S/C23H25FO2S/c1-2-15-3-5-16(6-4-15)9-18-14-27-23-8-7-17(10-21(18)23)22-12-19(25)11-20(13-24)26-22/h3-8,10,14,19-20,22,25H,2,9,11-13H2,1H3
InChIKeyHVJOMEUSPABUGN-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.61
Rot. Bonds5

About 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol

2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol (PubChem CID 143099697) has the molecular formula C23H25FO2S and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol
PubChem CID143099697
Molecular FormulaC23H25FO2S
Molecular Weight384.52 g/mol
Exact Mass384.16
IUPAC Name2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol
SMILESCCc1ccc(Cc2csc3ccc(C4CC(O)CC(CF)O4)cc23)cc1
InChIInChI=1S/C23H25FO2S/c1-2-15-3-5-16(6-4-15)9-18-14-27-23-8-7-17(10-21(18)23)22-12-19(25)11-20(13-24)26-22/h3-8,10,14,19-20,22,25H,2,9,11-13H2,1H3
InChIKeyHVJOMEUSPABUGN-UHFFFAOYSA-N
XLogP5.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol?
The IUPAC name of 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol (CID 143099697) is 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol.
What is the SMILES notation for 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol?
The canonical SMILES for 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol is CCc1ccc(Cc2csc3ccc(C4CC(O)CC(CF)O4)cc23)cc1.
What is the InChIKey of 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol?
The InChIKey is HVJOMEUSPABUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FO2S/c1-2-15-3-5-16(6-4-15)9-18-14-27-23-8-7-17(10-21(18)23)22-12-19(25)11-20(13-24)26-22/h3-8,10,14,19-20,22,25H,2,9,11-13H2,1H3.
What are the key properties of 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol?
2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol has a molecular weight of 384.52 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol is sourced from PubChem (CID 143099697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).