[(4R,4aS,7aS)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone

C16H22N4O4S — CID 97403895

IUPAC[(4R,4aS,7aS)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1CCS(=O)(=O)[C@@H]2CN(c3ncccn3)C[C@@H]21)N1CCOCC1
InChIInChI=1S/C16H22N4O4S/c21-15(19-5-7-24-8-6-19)12-2-9-25(22,23)14-11-20(10-13(12)14)16-17-3-1-4-18-16/h1,3-4,12-14H,2,5-11H2/t12-,13-,14-/m1/s1
InChIKeyPYFKPCOTVCUPAR-MGPQQGTHSA-N
MW366.44 g/mol
LogP-0.43
Rot. Bonds2

About [(4R,4aS,7aS)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone

[(4R,4aS,7aS)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone (PubChem CID 97403895) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is [(4R,4aS,7aS)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(4R,4aS,7aS)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone
PubChem CID97403895
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name[(4R,4aS,7aS)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1CCS(=O)(=O)[C@@H]2CN(c3ncccn3)C[C@@H]21)N1CCOCC1
InChIInChI=1S/C16H22N4O4S/c21-15(19-5-7-24-8-6-19)12-2-9-25(22,23)14-11-20(10-13(12)14)16-17-3-1-4-18-16/h1,3-4,12-14H,2,5-11H2/t12-,13-,14-/m1/s1
InChIKeyPYFKPCOTVCUPAR-MGPQQGTHSA-N
XLogP-0.43
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(4R,4aS,7aS)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aS)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(4R,4aS,7aS)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone (CID 97403895) is [(4R,4aS,7aS)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(4R,4aS,7aS)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(4R,4aS,7aS)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone is O=C([C@@H]1CCS(=O)(=O)[C@@H]2CN(c3ncccn3)C[C@@H]21)N1CCOCC1.
What is the InChIKey of [(4R,4aS,7aS)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone?
The InChIKey is PYFKPCOTVCUPAR-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H22N4O4S/c21-15(19-5-7-24-8-6-19)12-2-9-25(22,23)14-11-20(10-13(12)14)16-17-3-1-4-18-16/h1,3-4,12-14H,2,5-11H2/t12-,13-,14-/m1/s1.
What are the key properties of [(4R,4aS,7aS)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone?
[(4R,4aS,7aS)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone has a molecular weight of 366.44 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7aS)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 97403895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).