diethyl (5S,6R)-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-4-sulfanylidene-5H-1,3-oxazine-5,6-dicarboxylate

C22H23N3O5S2 — CID 139215844

IUPACdiethyl (5S,6R)-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-4-sulfanylidene-5H-1,3-oxazine-5,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=S)N=C(c2ccccc2)O[C@]1(Sc1nc(C)cc(C)n1)C(=O)OCC
InChIInChI=1S/C22H23N3O5S2/c1-5-28-19(26)16-18(31)25-17(15-10-8-7-9-11-15)30-22(16,20(27)29-6-2)32-21-23-13(3)12-14(4)24-21/h7-12,16H,5-6H2,1-4H3/t16-,22+/m0/s1
InChIKeyJNFVHJQKXFHAMA-KSFYIVLOSA-N
MW473.58 g/mol
LogP3.43
Rot. Bonds7

About diethyl (5S,6R)-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-4-sulfanylidene-5H-1,3-oxazine-5,6-dicarboxylate

diethyl (5S,6R)-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-4-sulfanylidene-5H-1,3-oxazine-5,6-dicarboxylate (PubChem CID 139215844) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is diethyl (5S,6R)-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-4-sulfanylidene-5H-1,3-oxazine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (5S,6R)-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-4-sulfanylidene-5H-1,3-oxazine-5,6-dicarboxylate
PubChem CID139215844
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC Namediethyl (5S,6R)-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-4-sulfanylidene-5H-1,3-oxazine-5,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=S)N=C(c2ccccc2)O[C@]1(Sc1nc(C)cc(C)n1)C(=O)OCC
InChIInChI=1S/C22H23N3O5S2/c1-5-28-19(26)16-18(31)25-17(15-10-8-7-9-11-15)30-22(16,20(27)29-6-2)32-21-23-13(3)12-14(4)24-21/h7-12,16H,5-6H2,1-4H3/t16-,22+/m0/s1
InChIKeyJNFVHJQKXFHAMA-KSFYIVLOSA-N
XLogP3.43
TPSA99.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (5S,6R)-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-4-sulfanylidene-5H-1,3-oxazine-5,6-dicarboxylate?
The IUPAC name of diethyl (5S,6R)-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-4-sulfanylidene-5H-1,3-oxazine-5,6-dicarboxylate (CID 139215844) is diethyl (5S,6R)-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-4-sulfanylidene-5H-1,3-oxazine-5,6-dicarboxylate.
What is the SMILES notation for diethyl (5S,6R)-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-4-sulfanylidene-5H-1,3-oxazine-5,6-dicarboxylate?
The canonical SMILES for diethyl (5S,6R)-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-4-sulfanylidene-5H-1,3-oxazine-5,6-dicarboxylate is CCOC(=O)[C@@H]1C(=S)N=C(c2ccccc2)O[C@]1(Sc1nc(C)cc(C)n1)C(=O)OCC.
What is the InChIKey of diethyl (5S,6R)-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-4-sulfanylidene-5H-1,3-oxazine-5,6-dicarboxylate?
The InChIKey is JNFVHJQKXFHAMA-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-5-28-19(26)16-18(31)25-17(15-10-8-7-9-11-15)30-22(16,20(27)29-6-2)32-21-23-13(3)12-14(4)24-21/h7-12,16H,5-6H2,1-4H3/t16-,22+/m0/s1.
What are the key properties of diethyl (5S,6R)-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-4-sulfanylidene-5H-1,3-oxazine-5,6-dicarboxylate?
diethyl (5S,6R)-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-4-sulfanylidene-5H-1,3-oxazine-5,6-dicarboxylate has a molecular weight of 473.58 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5S,6R)-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-4-sulfanylidene-5H-1,3-oxazine-5,6-dicarboxylate is sourced from PubChem (CID 139215844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).