(5R)-5-[2-(5-fluoro-2-methylsulfanylphenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione

C22H18FN3O4S — CID 90950475

IUPAC(5R)-5-[2-(5-fluoro-2-methylsulfanylphenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4cc(F)ccc4SC)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C22H18FN3O4S/c1-30-16-5-3-14-11-26(19(27)17(14)10-16)12-22(20(28)24-21(29)25-22)8-7-13-9-15(23)4-6-18(13)31-2/h3-6,9-11,27H,12H2,1-2H3,(H2,24,25,28,29)/t22-/m1/s1
InChIKeyCUWBGSDNKBTFLZ-JOCHJYFZSA-N
MW439.47 g/mol
LogP2.85
Rot. Bonds4

About (5R)-5-[2-(5-fluoro-2-methylsulfanylphenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-(5-fluoro-2-methylsulfanylphenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 90950475) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is (5R)-5-[2-(5-fluoro-2-methylsulfanylphenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-(5-fluoro-2-methylsulfanylphenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID90950475
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name(5R)-5-[2-(5-fluoro-2-methylsulfanylphenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4cc(F)ccc4SC)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C22H18FN3O4S/c1-30-16-5-3-14-11-26(19(27)17(14)10-16)12-22(20(28)24-21(29)25-22)8-7-13-9-15(23)4-6-18(13)31-2/h3-6,9-11,27H,12H2,1-2H3,(H2,24,25,28,29)/t22-/m1/s1
InChIKeyCUWBGSDNKBTFLZ-JOCHJYFZSA-N
XLogP2.85
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(5-fluoro-2-methylsulfanylphenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-(5-fluoro-2-methylsulfanylphenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 90950475) is (5R)-5-[2-(5-fluoro-2-methylsulfanylphenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-(5-fluoro-2-methylsulfanylphenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-(5-fluoro-2-methylsulfanylphenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2cn(C[C@@]3(C#Cc4cc(F)ccc4SC)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of (5R)-5-[2-(5-fluoro-2-methylsulfanylphenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is CUWBGSDNKBTFLZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-30-16-5-3-14-11-26(19(27)17(14)10-16)12-22(20(28)24-21(29)25-22)8-7-13-9-15(23)4-6-18(13)31-2/h3-6,9-11,27H,12H2,1-2H3,(H2,24,25,28,29)/t22-/m1/s1.
What are the key properties of (5R)-5-[2-(5-fluoro-2-methylsulfanylphenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-(5-fluoro-2-methylsulfanylphenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 439.47 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(5-fluoro-2-methylsulfanylphenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90950475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).