[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

C21H16FN3O5S — CID 18572393

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)C1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C21H16FN3O5S/c22-14-2-4-15(5-3-14)25-10-13(8-19(25)27)20(28)30-18-11-29-16(9-17(18)26)12-31-21-23-6-1-7-24-21/h1-7,9,11,13H,8,10,12H2
InChIKeyBFLSGGQDOHYACM-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.82
Rot. Bonds6

About [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 18572393) has the molecular formula C21H16FN3O5S and a molecular weight of 441.44 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID18572393
Molecular FormulaC21H16FN3O5S
Molecular Weight441.44 g/mol
Exact Mass441.08
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)C1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C21H16FN3O5S/c22-14-2-4-15(5-3-14)25-10-13(8-19(25)27)20(28)30-18-11-29-16(9-17(18)26)12-31-21-23-6-1-7-24-21/h1-7,9,11,13H,8,10,12H2
InChIKeyBFLSGGQDOHYACM-UHFFFAOYSA-N
XLogP2.82
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 16805953
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate
CID 7217990
(2-chlorophenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 26096521
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate
CID 7217875
quinolin-8-yl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057277
(3,4-dimethylphenyl) (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057122
quinolin-8-yl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057356
(2-chlorophenyl) (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057050
(4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate
CID 31860794
(3R)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 7228556
(4-fluorophenyl)methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19615469
(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 6935573

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 18572393) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is O=C(Oc1coc(CSc2ncccn2)cc1=O)C1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BFLSGGQDOHYACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O5S/c22-14-2-4-15(5-3-14)25-10-13(8-19(25)27)20(28)30-18-11-29-16(9-17(18)26)12-31-21-23-6-1-7-24-21/h1-7,9,11,13H,8,10,12H2.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 441.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 18572393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).