[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate

C21H19N3O7S2 — CID 18572382

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H19N3O7S2/c25-18-12-16(14-32-21-22-6-1-7-23-21)30-13-19(18)31-20(26)15-2-4-17(5-3-15)33(27,28)24-8-10-29-11-9-24/h1-7,12-13H,8-11,14H2
InChIKeyIRUXECKCTXXIAQ-UHFFFAOYSA-N
MW489.53 g/mol
LogP1.96
Rot. Bonds7

About [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate (PubChem CID 18572382) has the molecular formula C21H19N3O7S2 and a molecular weight of 489.53 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate
PubChem CID18572382
Molecular FormulaC21H19N3O7S2
Molecular Weight489.53 g/mol
Exact Mass489.07
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H19N3O7S2/c25-18-12-16(14-32-21-22-6-1-7-23-21)30-13-19(18)31-20(26)15-2-4-17(5-3-15)33(27,28)24-8-10-29-11-9-24/h1-7,12-13H,8-11,14H2
InChIKeyIRUXECKCTXXIAQ-UHFFFAOYSA-N
XLogP1.96
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate (CID 18572382) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate is O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate?
The InChIKey is IRUXECKCTXXIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7S2/c25-18-12-16(14-32-21-22-6-1-7-23-21)30-13-19(18)31-20(26)15-2-4-17(5-3-15)33(27,28)24-8-10-29-11-9-24/h1-7,12-13H,8-11,14H2.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate has a molecular weight of 489.53 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 18572382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).