[[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide

C36H24F6N6O6S2 — CID 160604817

IUPAC[[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide
SMILESN#CN=S(=O)(CF)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)C2.N#CN=S(=O)(CF)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)C2
InChIInChI=1S/2C18H12F3N3O3S/c2*19-8-28(26,24-9-23)16-2-1-15(13-6-14(21)18(25)17(13)16)27-12-4-10(7-22)3-11(20)5-12/h2*1-5,14,18,25H,6,8H2/t2*14-,18-,28?/m11/s1
InChIKeyRESWLQOOIDJOPF-LDNPTPMQSA-N
MW814.75 g/mol
LogP7.30
Rot. Bonds8

About [[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide

[[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 160604817) has the molecular formula C36H24F6N6O6S2 and a molecular weight of 814.75 g/mol. Its IUPAC name is [[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide
PubChem CID160604817
Molecular FormulaC36H24F6N6O6S2
Molecular Weight814.75 g/mol
Exact Mass814.11
IUPAC Name[[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide
SMILESN#CN=S(=O)(CF)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)C2.N#CN=S(=O)(CF)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)C2
InChIInChI=1S/2C18H12F3N3O3S/c2*19-8-28(26,24-9-23)16-2-1-15(13-6-14(21)18(25)17(13)16)27-12-4-10(7-22)3-11(20)5-12/h2*1-5,14,18,25H,6,8H2/t2*14-,18-,28?/m11/s1
InChIKeyRESWLQOOIDJOPF-LDNPTPMQSA-N
XLogP7.30
TPSA212.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.75
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide (CID 160604817) is [[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide is N#CN=S(=O)(CF)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)C2.N#CN=S(=O)(CF)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)C2.
What is the InChIKey of [[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is RESWLQOOIDJOPF-LDNPTPMQSA-N. The full InChI is InChI=1S/2C18H12F3N3O3S/c2*19-8-28(26,24-9-23)16-2-1-15(13-6-14(21)18(25)17(13)16)27-12-4-10(7-22)3-11(20)5-12/h2*1-5,14,18,25H,6,8H2/t2*14-,18-,28?/m11/s1.
What are the key properties of [[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide?
[[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 814.75 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 160604817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).