2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C24H19N3O3S — CID 1230373

IUPAC2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(S[C@@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)n1
InChIInChI=1S/C24H19N3O3S/c1-15-12-16(2)26-23(20(15)14-25)31-21-13-22(28)27(24(21)29)17-8-10-19(11-9-17)30-18-6-4-3-5-7-18/h3-12,21H,13H2,1-2H3/t21-/m1/s1
InChIKeyJHCWZAHFAYEPPD-OAQYLSRUSA-N
MW429.50 g/mol
LogP4.79
Rot. Bonds5

About 2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 1230373) has the molecular formula C24H19N3O3S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID1230373
Molecular FormulaC24H19N3O3S
Molecular Weight429.50 g/mol
Exact Mass429.11
IUPAC Name2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(S[C@@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)n1
InChIInChI=1S/C24H19N3O3S/c1-15-12-16(2)26-23(20(15)14-25)31-21-13-22(28)27(24(21)29)17-8-10-19(11-9-17)30-18-6-4-3-5-7-18/h3-12,21H,13H2,1-2H3/t21-/m1/s1
InChIKeyJHCWZAHFAYEPPD-OAQYLSRUSA-N
XLogP4.79
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 1230373) is 2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(S[C@@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)n1.
What is the InChIKey of 2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is JHCWZAHFAYEPPD-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H19N3O3S/c1-15-12-16(2)26-23(20(15)14-25)31-21-13-22(28)27(24(21)29)17-8-10-19(11-9-17)30-18-6-4-3-5-7-18/h3-12,21H,13H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 429.50 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 1230373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).