3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione

C22H19N3O5S — CID 4891991

IUPAC3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
SMILESCCc1c(O)nc(SC2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)[nH]c1=O
InChIInChI=1S/C22H19N3O5S/c1-2-16-19(27)23-22(24-20(16)28)31-17-12-18(26)25(21(17)29)13-8-10-15(11-9-13)30-14-6-4-3-5-7-14/h3-11,17H,2,12H2,1H3,(H2,23,24,27,28)
InChIKeyCKWGTDHQYWHGTI-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.25
Rot. Bonds6

About 3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione

3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 4891991) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
PubChem CID4891991
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
SMILESCCc1c(O)nc(SC2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)[nH]c1=O
InChIInChI=1S/C22H19N3O5S/c1-2-16-19(27)23-22(24-20(16)28)31-17-12-18(26)25(21(17)29)13-8-10-15(11-9-13)30-14-6-4-3-5-7-14/h3-11,17H,2,12H2,1H3,(H2,23,24,27,28)
InChIKeyCKWGTDHQYWHGTI-UHFFFAOYSA-N
XLogP3.25
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione (CID 4891991) is 3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione is CCc1c(O)nc(SC2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)[nH]c1=O.
What is the InChIKey of 3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is CKWGTDHQYWHGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-2-16-19(27)23-22(24-20(16)28)31-17-12-18(26)25(21(17)29)13-8-10-15(11-9-13)30-14-6-4-3-5-7-14/h3-11,17H,2,12H2,1H3,(H2,23,24,27,28).
What are the key properties of 3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 437.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 4891991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).