(4aR,7aS)-1,1,6,6-tetraoxo-4-phenyl-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazin-3-one

C11H12N2O5S2 — CID 7138799

IUPAC(4aR,7aS)-1,1,6,6-tetraoxo-4-phenyl-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazin-3-one
SMILESO=C1NS(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1
InChIInChI=1S/C11H12N2O5S2/c14-11-12-20(17,18)10-7-19(15,16)6-9(10)13(11)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,14)/t9-,10-/m1/s1
InChIKeyPAKGPDMGILGSKD-NXEZZACHSA-N
MW316.36 g/mol
LogP-0.29
Rot. Bonds1

About (4aR,7aS)-1,1,6,6-tetraoxo-4-phenyl-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazin-3-one

(4aR,7aS)-1,1,6,6-tetraoxo-4-phenyl-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazin-3-one (PubChem CID 7138799) has the molecular formula C11H12N2O5S2 and a molecular weight of 316.36 g/mol. Its IUPAC name is (4aR,7aS)-1,1,6,6-tetraoxo-4-phenyl-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-1,1,6,6-tetraoxo-4-phenyl-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazin-3-one
PubChem CID7138799
Molecular FormulaC11H12N2O5S2
Molecular Weight316.36 g/mol
Exact Mass316.02
IUPAC Name(4aR,7aS)-1,1,6,6-tetraoxo-4-phenyl-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazin-3-one
SMILESO=C1NS(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1
InChIInChI=1S/C11H12N2O5S2/c14-11-12-20(17,18)10-7-19(15,16)6-9(10)13(11)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,14)/t9-,10-/m1/s1
InChIKeyPAKGPDMGILGSKD-NXEZZACHSA-N
XLogP-0.29
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-1,1,6,6-tetraoxo-4-phenyl-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazin-3-one 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 (4aR,7aS)-1,1,6,6-tetraoxo-4-phenyl-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazin-3-one?
The IUPAC name of (4aR,7aS)-1,1,6,6-tetraoxo-4-phenyl-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazin-3-one (CID 7138799) is (4aR,7aS)-1,1,6,6-tetraoxo-4-phenyl-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazin-3-one.
What is the SMILES notation for (4aR,7aS)-1,1,6,6-tetraoxo-4-phenyl-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazin-3-one?
The canonical SMILES for (4aR,7aS)-1,1,6,6-tetraoxo-4-phenyl-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazin-3-one is O=C1NS(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1.
What is the InChIKey of (4aR,7aS)-1,1,6,6-tetraoxo-4-phenyl-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazin-3-one?
The InChIKey is PAKGPDMGILGSKD-NXEZZACHSA-N. The full InChI is InChI=1S/C11H12N2O5S2/c14-11-12-20(17,18)10-7-19(15,16)6-9(10)13(11)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,14)/t9-,10-/m1/s1.
What are the key properties of (4aR,7aS)-1,1,6,6-tetraoxo-4-phenyl-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazin-3-one?
(4aR,7aS)-1,1,6,6-tetraoxo-4-phenyl-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazin-3-one has a molecular weight of 316.36 g/mol, XLogP of -0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1,1,6,6-tetraoxo-4-phenyl-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazin-3-one is sourced from PubChem (CID 7138799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).