(E)-1-[6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophen-2-yl]ethene-1,2-diol

C19H14F2O2S — CID 177019853

IUPAC(E)-1-[6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophen-2-yl]ethene-1,2-diol
SMILESO/C=C(/O)c1sc2cc(F)ccc2c1-c1ccc(F)c2c1CCC2
InChIInChI=1S/C19H14F2O2S/c20-10-4-5-14-17(8-10)24-19(16(23)9-22)18(14)13-6-7-15(21)12-3-1-2-11(12)13/h4-9,22-23H,1-3H2/b16-9+
InChIKeyPNZFZIUZBWQDJS-CXUHLZMHSA-N
MW344.38 g/mol
LogP5.75
Rot. Bonds2

About (E)-1-[6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophen-2-yl]ethene-1,2-diol

(E)-1-[6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophen-2-yl]ethene-1,2-diol (PubChem CID 177019853) has the molecular formula C19H14F2O2S and a molecular weight of 344.38 g/mol. Its IUPAC name is (E)-1-[6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophen-2-yl]ethene-1,2-diol.

Molecular Properties

Compound Name(E)-1-[6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophen-2-yl]ethene-1,2-diol
PubChem CID177019853
Molecular FormulaC19H14F2O2S
Molecular Weight344.38 g/mol
Exact Mass344.07
IUPAC Name(E)-1-[6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophen-2-yl]ethene-1,2-diol
SMILESO/C=C(/O)c1sc2cc(F)ccc2c1-c1ccc(F)c2c1CCC2
InChIInChI=1S/C19H14F2O2S/c20-10-4-5-14-17(8-10)24-19(16(23)9-22)18(14)13-6-7-15(21)12-3-1-2-11(12)13/h4-9,22-23H,1-3H2/b16-9+
InChIKeyPNZFZIUZBWQDJS-CXUHLZMHSA-N
XLogP5.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.38
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid
CID 168781005
cyclobutylidene-[3-(5-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophen-2-yl]methanol
CID 168911536
4-(2,6-difluoro-4-methylphenyl)-7-fluoro-2,3-dihydro-1H-indene
CID 126702250
6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid
CID 168780834
3-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780985
3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 177019844
cyclobutylidene-[3-(5,7-difluoro-2-methyl-3,4-dihydro-2H-chromen-6-yl)-6-fluoro-1-benzothiophen-2-yl]methanol
CID 168911503
azanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate
CID 168781028
3-(2,3-dihydro-1-benzofuran-5-yl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780971
3-(2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780930
3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780839
6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid
CID 168780888

Frequently Asked Questions

What is the IUPAC name of (E)-1-[6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophen-2-yl]ethene-1,2-diol?
The IUPAC name of (E)-1-[6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophen-2-yl]ethene-1,2-diol (CID 177019853) is (E)-1-[6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophen-2-yl]ethene-1,2-diol.
What is the SMILES notation for (E)-1-[6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophen-2-yl]ethene-1,2-diol?
The canonical SMILES for (E)-1-[6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophen-2-yl]ethene-1,2-diol is O/C=C(/O)c1sc2cc(F)ccc2c1-c1ccc(F)c2c1CCC2.
What is the InChIKey of (E)-1-[6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophen-2-yl]ethene-1,2-diol?
The InChIKey is PNZFZIUZBWQDJS-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H14F2O2S/c20-10-4-5-14-17(8-10)24-19(16(23)9-22)18(14)13-6-7-15(21)12-3-1-2-11(12)13/h4-9,22-23H,1-3H2/b16-9+.
What are the key properties of (E)-1-[6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophen-2-yl]ethene-1,2-diol?
(E)-1-[6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophen-2-yl]ethene-1,2-diol has a molecular weight of 344.38 g/mol, XLogP of 5.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophen-2-yl]ethene-1,2-diol is sourced from PubChem (CID 177019853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).