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

C16H15N3O4S — CID 3529049

IUPAC3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
SMILESCCc1c(O)nc(SC2CC(=O)N(c3ccccc3)C2=O)[nH]c1=O
InChIInChI=1S/C16H15N3O4S/c1-2-10-13(21)17-16(18-14(10)22)24-11-8-12(20)19(15(11)23)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H2,17,18,21,22)
InChIKeyXJBIDGQHNLEUKX-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.46
Rot. Bonds4

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

3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 3529049) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
PubChem CID3529049
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
SMILESCCc1c(O)nc(SC2CC(=O)N(c3ccccc3)C2=O)[nH]c1=O
InChIInChI=1S/C16H15N3O4S/c1-2-10-13(21)17-16(18-14(10)22)24-11-8-12(20)19(15(11)23)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H2,17,18,21,22)
InChIKeyXJBIDGQHNLEUKX-UHFFFAOYSA-N
XLogP1.46
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
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 3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione (CID 3529049) is 3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione is CCc1c(O)nc(SC2CC(=O)N(c3ccccc3)C2=O)[nH]c1=O.
What is the InChIKey of 3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is XJBIDGQHNLEUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-2-10-13(21)17-16(18-14(10)22)24-11-8-12(20)19(15(11)23)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H2,17,18,21,22).
What are the key properties of 3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione?
3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 345.38 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 3529049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).