(2R,10'aR)-2'-methylspiro[1,3-oxathiolane-2,7'-8,9,10,10a-tetrahydro-5H-[1,2,4]triazolo[1,2-a]cinnoline]-1',3'-dione

C13H17N3O3S — CID 11808570

IUPAC(2R,10'aR)-2'-methylspiro[1,3-oxathiolane-2,7'-8,9,10,10a-tetrahydro-5H-[1,2,4]triazolo[1,2-a]cinnoline]-1',3'-dione
SMILESCn1c(=O)n2n(c1=O)[C@@H]1CCC[C@]3(OCCS3)C1=CC2
InChIInChI=1S/C13H17N3O3S/c1-14-11(17)15-6-4-9-10(16(15)12(14)18)3-2-5-13(9)19-7-8-20-13/h4,10H,2-3,5-8H2,1H3/t10-,13-/m1/s1
InChIKeyWPJFKJJFTWLJBN-ZWNOBZJWSA-N
MW295.36 g/mol
LogP0.47
Rot. Bonds

About (2R,10'aR)-2'-methylspiro[1,3-oxathiolane-2,7'-8,9,10,10a-tetrahydro-5H-[1,2,4]triazolo[1,2-a]cinnoline]-1',3'-dione

(2R,10'aR)-2'-methylspiro[1,3-oxathiolane-2,7'-8,9,10,10a-tetrahydro-5H-[1,2,4]triazolo[1,2-a]cinnoline]-1',3'-dione (PubChem CID 11808570) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2R,10'aR)-2'-methylspiro[1,3-oxathiolane-2,7'-8,9,10,10a-tetrahydro-5H-[1,2,4]triazolo[1,2-a]cinnoline]-1',3'-dione.

Molecular Properties

Compound Name(2R,10'aR)-2'-methylspiro[1,3-oxathiolane-2,7'-8,9,10,10a-tetrahydro-5H-[1,2,4]triazolo[1,2-a]cinnoline]-1',3'-dione
PubChem CID11808570
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name(2R,10'aR)-2'-methylspiro[1,3-oxathiolane-2,7'-8,9,10,10a-tetrahydro-5H-[1,2,4]triazolo[1,2-a]cinnoline]-1',3'-dione
SMILESCn1c(=O)n2n(c1=O)[C@@H]1CCC[C@]3(OCCS3)C1=CC2
InChIInChI=1S/C13H17N3O3S/c1-14-11(17)15-6-4-9-10(16(15)12(14)18)3-2-5-13(9)19-7-8-20-13/h4,10H,2-3,5-8H2,1H3/t10-,13-/m1/s1
InChIKeyWPJFKJJFTWLJBN-ZWNOBZJWSA-N
XLogP0.47
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,10'aR)-2'-methylspiro[1,3-oxathiolane-2,7'-8,9,10,10a-tetrahydro-5H-[1,2,4]triazolo[1,2-a]cinnoline]-1',3'-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,10'aR)-2'-methylspiro[1,3-oxathiolane-2,7'-8,9,10,10a-tetrahydro-5H-[1,2,4]triazolo[1,2-a]cinnoline]-1',3'-dione?
The IUPAC name of (2R,10'aR)-2'-methylspiro[1,3-oxathiolane-2,7'-8,9,10,10a-tetrahydro-5H-[1,2,4]triazolo[1,2-a]cinnoline]-1',3'-dione (CID 11808570) is (2R,10'aR)-2'-methylspiro[1,3-oxathiolane-2,7'-8,9,10,10a-tetrahydro-5H-[1,2,4]triazolo[1,2-a]cinnoline]-1',3'-dione.
What is the SMILES notation for (2R,10'aR)-2'-methylspiro[1,3-oxathiolane-2,7'-8,9,10,10a-tetrahydro-5H-[1,2,4]triazolo[1,2-a]cinnoline]-1',3'-dione?
The canonical SMILES for (2R,10'aR)-2'-methylspiro[1,3-oxathiolane-2,7'-8,9,10,10a-tetrahydro-5H-[1,2,4]triazolo[1,2-a]cinnoline]-1',3'-dione is Cn1c(=O)n2n(c1=O)[C@@H]1CCC[C@]3(OCCS3)C1=CC2.
What is the InChIKey of (2R,10'aR)-2'-methylspiro[1,3-oxathiolane-2,7'-8,9,10,10a-tetrahydro-5H-[1,2,4]triazolo[1,2-a]cinnoline]-1',3'-dione?
The InChIKey is WPJFKJJFTWLJBN-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-14-11(17)15-6-4-9-10(16(15)12(14)18)3-2-5-13(9)19-7-8-20-13/h4,10H,2-3,5-8H2,1H3/t10-,13-/m1/s1.
What are the key properties of (2R,10'aR)-2'-methylspiro[1,3-oxathiolane-2,7'-8,9,10,10a-tetrahydro-5H-[1,2,4]triazolo[1,2-a]cinnoline]-1',3'-dione?
(2R,10'aR)-2'-methylspiro[1,3-oxathiolane-2,7'-8,9,10,10a-tetrahydro-5H-[1,2,4]triazolo[1,2-a]cinnoline]-1',3'-dione has a molecular weight of 295.36 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10'aR)-2'-methylspiro[1,3-oxathiolane-2,7'-8,9,10,10a-tetrahydro-5H-[1,2,4]triazolo[1,2-a]cinnoline]-1',3'-dione is sourced from PubChem (CID 11808570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).