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

C22H19N3O6S — CID 16805953

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2CC(C(=O)Oc3coc(CSc4ncccn4)cc3=O)CC2=O)cc1
InChIInChI=1S/C22H19N3O6S/c1-29-16-5-3-15(4-6-16)25-11-14(9-20(25)27)21(28)31-19-12-30-17(10-18(19)26)13-32-22-23-7-2-8-24-22/h2-8,10,12,14H,9,11,13H2,1H3
InChIKeyANVPTDYIFMYXAD-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.69
Rot. Bonds7

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

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 16805953) has the molecular formula C22H19N3O6S and a molecular weight of 453.48 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID16805953
Molecular FormulaC22H19N3O6S
Molecular Weight453.48 g/mol
Exact Mass453.10
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2CC(C(=O)Oc3coc(CSc4ncccn4)cc3=O)CC2=O)cc1
InChIInChI=1S/C22H19N3O6S/c1-29-16-5-3-15(4-6-16)25-11-14(9-20(25)27)21(28)31-19-12-30-17(10-18(19)26)13-32-22-23-7-2-8-24-22/h2-8,10,12,14H,9,11,13H2,1H3
InChIKeyANVPTDYIFMYXAD-UHFFFAOYSA-N
XLogP2.69
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 18572393
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-methoxybenzoate
CID 7217875
(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140
(4-methoxyphenyl) (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220496
(2-chlorophenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 26096521
(2-chlorophenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056891
quinolin-8-yl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057356
(4-methoxycarbonylphenyl) (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057135
(4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057134
(4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057130
(3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 55611421
(4-methoxy-2-nitrophenyl) 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55542601

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 16805953) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(N2CC(C(=O)Oc3coc(CSc4ncccn4)cc3=O)CC2=O)cc1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ANVPTDYIFMYXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6S/c1-29-16-5-3-15(4-6-16)25-11-14(9-20(25)27)21(28)31-19-12-30-17(10-18(19)26)13-32-22-23-7-2-8-24-22/h2-8,10,12,14H,9,11,13H2,1H3.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 453.48 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 16805953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).