cyclobutylidene-[3-(5-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophen-2-yl]methanol

C21H18F2O2S — CID 168911536

IUPACcyclobutylidene-[3-(5-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophen-2-yl]methanol
SMILESCCOc1ccc(F)c(-c2c(C(O)=C3CCC3)sc3cc(F)ccc23)c1
InChIInChI=1S/C21H18F2O2S/c1-2-25-14-7-9-17(23)16(11-14)19-15-8-6-13(22)10-18(15)26-21(19)20(24)12-4-3-5-12/h6-11,24H,2-5H2,1H3
InChIKeySWOBRGJBMQWLRA-UHFFFAOYSA-N
MW372.44 g/mol
LogP6.70
Rot. Bonds4

About cyclobutylidene-[3-(5-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophen-2-yl]methanol

cyclobutylidene-[3-(5-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophen-2-yl]methanol (PubChem CID 168911536) has the molecular formula C21H18F2O2S and a molecular weight of 372.44 g/mol. Its IUPAC name is cyclobutylidene-[3-(5-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophen-2-yl]methanol.

Molecular Properties

Compound Namecyclobutylidene-[3-(5-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophen-2-yl]methanol
PubChem CID168911536
Molecular FormulaC21H18F2O2S
Molecular Weight372.44 g/mol
Exact Mass372.10
IUPAC Namecyclobutylidene-[3-(5-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophen-2-yl]methanol
SMILESCCOc1ccc(F)c(-c2c(C(O)=C3CCC3)sc3cc(F)ccc23)c1
InChIInChI=1S/C21H18F2O2S/c1-2-25-14-7-9-17(23)16(11-14)19-15-8-6-13(22)10-18(15)26-21(19)20(24)12-4-3-5-12/h6-11,24H,2-5H2,1H3
InChIKeySWOBRGJBMQWLRA-UHFFFAOYSA-N
XLogP6.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780839
6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid
CID 168781005
cyclobutylidene-[3-(5,7-difluoro-2-methyl-3,4-dihydro-2H-chromen-6-yl)-6-fluoro-1-benzothiophen-2-yl]methanol
CID 168911503
(E)-1-[6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophen-2-yl]ethene-1,2-diol
CID 177019853
3-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780985
2-ethoxy-3,6-difluoro-1-benzothiophene
CID 130870288
2-[(2,4-difluorophenyl)carbamoylamino]-6-ethoxy-1-benzothiophene-3-carboxamide
CID 69447147
5-(5-ethoxy-2-fluorophenyl)-2-methylpyrimidine
CID 144998407
3-(2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780930
6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid
CID 168780834
3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780917
2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941572

Frequently Asked Questions

What is the IUPAC name of cyclobutylidene-[3-(5-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophen-2-yl]methanol?
The IUPAC name of cyclobutylidene-[3-(5-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophen-2-yl]methanol (CID 168911536) is cyclobutylidene-[3-(5-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophen-2-yl]methanol.
What is the SMILES notation for cyclobutylidene-[3-(5-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophen-2-yl]methanol?
The canonical SMILES for cyclobutylidene-[3-(5-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophen-2-yl]methanol is CCOc1ccc(F)c(-c2c(C(O)=C3CCC3)sc3cc(F)ccc23)c1.
What is the InChIKey of cyclobutylidene-[3-(5-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophen-2-yl]methanol?
The InChIKey is SWOBRGJBMQWLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2O2S/c1-2-25-14-7-9-17(23)16(11-14)19-15-8-6-13(22)10-18(15)26-21(19)20(24)12-4-3-5-12/h6-11,24H,2-5H2,1H3.
What are the key properties of cyclobutylidene-[3-(5-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophen-2-yl]methanol?
cyclobutylidene-[3-(5-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophen-2-yl]methanol has a molecular weight of 372.44 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylidene-[3-(5-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophen-2-yl]methanol is sourced from PubChem (CID 168911536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).