3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile

C21H20FNO2S — CID 147132891

IUPAC3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile
SMILESC/C=S(/C)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C1(CC1)C2
InChIInChI=1S/C21H20FNO2S/c1-3-26(2)18-5-4-17(16-11-21(6-7-21)20(24)19(16)18)25-15-9-13(12-23)8-14(22)10-15/h3-5,8-10,20,24H,6-7,11H2,1-2H3
InChIKeyBQOOJVNEBZLVSR-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.94
Rot. Bonds3

About 3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile

3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile (PubChem CID 147132891) has the molecular formula C21H20FNO2S and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile
PubChem CID147132891
Molecular FormulaC21H20FNO2S
Molecular Weight369.46 g/mol
Exact Mass369.12
IUPAC Name3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile
SMILESC/C=S(/C)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C1(CC1)C2
InChIInChI=1S/C21H20FNO2S/c1-3-26(2)18-5-4-17(16-11-21(6-7-21)20(24)19(16)18)25-15-9-13(12-23)8-14(22)10-15/h3-5,8-10,20,24H,6-7,11H2,1-2H3
InChIKeyBQOOJVNEBZLVSR-UHFFFAOYSA-N
XLogP4.94
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid
CID 146662707
3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
CID 149471258
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
3-[[2,2-difluoro-1-hydroxy-7-[1-(hydroxymethyl)cyclopropyl]-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 134254675
[(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid
CID 134519100
3-[[2,2-difluoro-1-hydroxy-7-(2-hydroxyethylsulfanyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138637658
3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile
CID 145060296
3-[[2,2-difluoro-1-hydroxy-7-(1,2-thiazol-5-yl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 134254723
5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 139494131
[[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide
CID 140735741
[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate
CID 134248631
3-[(7-ethoxysulfanyl-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 138637851

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile?
The IUPAC name of 3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile (CID 147132891) is 3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile.
What is the SMILES notation for 3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile?
The canonical SMILES for 3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile is C/C=S(/C)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C1(CC1)C2.
What is the InChIKey of 3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile?
The InChIKey is BQOOJVNEBZLVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2S/c1-3-26(2)18-5-4-17(16-11-21(6-7-21)20(24)19(16)18)25-15-9-13(12-23)8-14(22)10-15/h3-5,8-10,20,24H,6-7,11H2,1-2H3.
What are the key properties of 3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile?
3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile has a molecular weight of 369.46 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile is sourced from PubChem (CID 147132891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).