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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Related Compounds

3-(5-Ethyl-4,6-dihydroxy-pyrimidin-2-ylsulfanyl)-1-phenyl-pyrrolidine-2,5-dione
CID 3529049
1-(3-Chloro-4-methylphenyl)-3-[(4,6-dihydroxy-5-propyl-2-pyrimidinyl)thio]-2,5-pyrrolidinedione
CID 2951088
2-[1-(3-Chloro-phenyl)-2,5-dioxo-pyrrolidin-3-yl]-1,3-diphenyl-isothiourea
CID 2833597
3-[(4,6-Dihydroxy-5-methylpyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 2953017
1-(3,5-Dichlorophenyl)-3-[(4,6-dihydroxy-5-methyl-2-pyrimidinyl)thio]-2,5-pyrrolidinedione
CID 3980395
N-(3-chloro-4-fluorophenyl)-2-(4-hydroxy-6-oxo-1-propylpyrimidin-2-yl)sulfanylacetamide
CID 135623265
2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 135407474
N-(3-chlorophenyl)-2-[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio]acetamide
CID 135449501
N-(2,5-dichlorophenyl)-2-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135411657
N-(3-chloro-4-fluorophenyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135403812
(2Z)-2-[(3-chlorophenyl)imino]-N-(2-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3722340
(2E)-N-(3-chlorophenyl)-2-[(3-fluorophenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3831579

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).