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

C18H19N3O5S — CID 2950349

IUPAC1-(4-ethoxyphenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(Sc3nc(O)c(CC)c(=O)[nH]3)C2=O)cc1
InChIInChI=1S/C18H19N3O5S/c1-3-12-15(23)19-18(20-16(12)24)27-13-9-14(22)21(17(13)25)10-5-7-11(8-6-10)26-4-2/h5-8,13H,3-4,9H2,1-2H3,(H2,19,20,23,24)
InChIKeyWPQNGYSFCPFTLQ-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.86
Rot. Bonds6

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

1-(4-ethoxyphenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 2950349) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID2950349
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name1-(4-ethoxyphenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(Sc3nc(O)c(CC)c(=O)[nH]3)C2=O)cc1
InChIInChI=1S/C18H19N3O5S/c1-3-12-15(23)19-18(20-16(12)24)27-13-9-14(22)21(17(13)25)10-5-7-11(8-6-10)26-4-2/h5-8,13H,3-4,9H2,1-2H3,(H2,19,20,23,24)
InChIKeyWPQNGYSFCPFTLQ-UHFFFAOYSA-N
XLogP1.86
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-ethoxyphenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione (CID 2950349) is 1-(4-ethoxyphenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)CC(Sc3nc(O)c(CC)c(=O)[nH]3)C2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is WPQNGYSFCPFTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-3-12-15(23)19-18(20-16(12)24)27-13-9-14(22)21(17(13)25)10-5-7-11(8-6-10)26-4-2/h5-8,13H,3-4,9H2,1-2H3,(H2,19,20,23,24).
What are the key properties of 1-(4-ethoxyphenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
1-(4-ethoxyphenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 389.43 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2950349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).