(5R)-5-[(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione

C20H16N4O3S — CID 46200563

IUPAC(5R)-5-[(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione
SMILESCSc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2
InChIInChI=1S/C20H16N4O3S/c1-28-15-5-4-14-11-24(17(25)16(14)9-15)12-20(18(26)22-19(27)23-20)7-6-13-3-2-8-21-10-13/h2-5,8-10H,11-12H2,1H3,(H2,22,23,26,27)/t20-/m1/s1
InChIKeyOXSAFTOGQDRQTH-HXUWFJFHSA-N
MW392.44 g/mol
LogP1.39
Rot. Bonds3

About (5R)-5-[(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione

(5R)-5-[(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione (PubChem CID 46200563) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is (5R)-5-[(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione
PubChem CID46200563
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name(5R)-5-[(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione
SMILESCSc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2
InChIInChI=1S/C20H16N4O3S/c1-28-15-5-4-14-11-24(17(25)16(14)9-15)12-20(18(26)22-19(27)23-20)7-6-13-3-2-8-21-10-13/h2-5,8-10H,11-12H2,1H3,(H2,22,23,26,27)/t20-/m1/s1
InChIKeyOXSAFTOGQDRQTH-HXUWFJFHSA-N
XLogP1.39
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione (CID 46200563) is (5R)-5-[(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione is CSc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?
The InChIKey is OXSAFTOGQDRQTH-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-28-15-5-4-14-11-24(17(25)16(14)9-15)12-20(18(26)22-19(27)23-20)7-6-13-3-2-8-21-10-13/h2-5,8-10H,11-12H2,1H3,(H2,22,23,26,27)/t20-/m1/s1.
What are the key properties of (5R)-5-[(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?
(5R)-5-[(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione has a molecular weight of 392.44 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione is sourced from PubChem (CID 46200563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).