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

C16H13ClFN3O4S — CID 2951519

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCCc1c(O)nc(SC2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)[nH]c1=O
InChIInChI=1S/C16H13ClFN3O4S/c1-2-8-13(23)19-16(20-14(8)24)26-11-6-12(22)21(15(11)25)7-3-4-10(18)9(17)5-7/h3-5,11H,2,6H2,1H3,(H2,19,20,23,24)
InChIKeyJRVKVJAFJRDCBQ-UHFFFAOYSA-N
MW397.82 g/mol
LogP2.25
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 2951519) has the molecular formula C16H13ClFN3O4S and a molecular weight of 397.82 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID2951519
Molecular FormulaC16H13ClFN3O4S
Molecular Weight397.82 g/mol
Exact Mass397.03
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCCc1c(O)nc(SC2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)[nH]c1=O
InChIInChI=1S/C16H13ClFN3O4S/c1-2-8-13(23)19-16(20-14(8)24)26-11-6-12(22)21(15(11)25)7-3-4-10(18)9(17)5-7/h3-5,11H,2,6H2,1H3,(H2,19,20,23,24)
InChIKeyJRVKVJAFJRDCBQ-UHFFFAOYSA-N
XLogP2.25
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 52.25
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 1-(3-chloro-4-fluorophenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione (CID 2951519) is 1-(3-chloro-4-fluorophenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione is CCc1c(O)nc(SC2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)[nH]c1=O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is JRVKVJAFJRDCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O4S/c1-2-8-13(23)19-16(20-14(8)24)26-11-6-12(22)21(15(11)25)7-3-4-10(18)9(17)5-7/h3-5,11H,2,6H2,1H3,(H2,19,20,23,24).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
1-(3-chloro-4-fluorophenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 397.82 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2951519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).