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

C19H19N3O6S — CID 2979308

IUPACethyl 4-[3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(Sc3nc(O)c(CC)c(=O)[nH]3)C2=O)cc1
InChIInChI=1S/C19H19N3O6S/c1-3-12-15(24)20-19(21-16(12)25)29-13-9-14(23)22(17(13)26)11-7-5-10(6-8-11)18(27)28-4-2/h5-8,13H,3-4,9H2,1-2H3,(H2,20,21,24,25)
InChIKeyTUEOOKZAGFZVPN-UHFFFAOYSA-N
MW417.44 g/mol
LogP1.64
Rot. Bonds6

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

ethyl 4-[3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 2979308) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is ethyl 4-[3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID2979308
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Nameethyl 4-[3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(Sc3nc(O)c(CC)c(=O)[nH]3)C2=O)cc1
InChIInChI=1S/C19H19N3O6S/c1-3-12-15(24)20-19(21-16(12)25)29-13-9-14(23)22(17(13)26)11-7-5-10(6-8-11)18(27)28-4-2/h5-8,13H,3-4,9H2,1-2H3,(H2,20,21,24,25)
InChIKeyTUEOOKZAGFZVPN-UHFFFAOYSA-N
XLogP1.64
TPSA129.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 2979308) is ethyl 4-[3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(Sc3nc(O)c(CC)c(=O)[nH]3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is TUEOOKZAGFZVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-3-12-15(24)20-19(21-16(12)25)29-13-9-14(23)22(17(13)26)11-7-5-10(6-8-11)18(27)28-4-2/h5-8,13H,3-4,9H2,1-2H3,(H2,20,21,24,25).
What are the key properties of ethyl 4-[3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 417.44 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 2979308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).