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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Related Compounds

1-(3-methylphenyl)-2,5-dioxo-3-pyrrolidinyl N'-phenylimidothiocarbamate
CID 2833590
N-methyl-2-[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio]-N-phenylacetamide
CID 135460600
2-[(2E)-2-(cyclohexylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135403874
2-(2,5-Dioxo-1-m-tolyl-pyrrolidin-3-yl)-1,3-diphenyl-isothiourea
CID 2833596
1-(4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl N,N'-diethylimidothiocarbamate
CID 2840626
3-[(4,6-Dihydroxy-5-methylpyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 2953017
2-[(2Z)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 2998505
N-(2-fluorophenyl)-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 3441571
2-(6-hydroxy-1-methyl-4-oxopyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 135431911
N-tert-butyl-2-[1-(2-fluorophenyl)-6-hydroxy-4-oxopyrimidin-2-yl]sulfanylacetamide
CID 135449212
3-(2-Fluorophenyl)-6-hydroxy-2-propylsulfanylpyrimidin-4-one
CID 156013043
1-(3-Chloro-4-fluorophenyl)-3-[(5-ethyl-4,6-dihydroxypyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2951519

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).