(4S,6S)-4,6-dideuterio-4-(ethylamino)-7,7-dioxo-6-(trideuteriomethyl)-5H-thieno[2,3-b]thiopyran-2-sulfonamide

C10H16N2O4S3 — CID 46212841

About (4S,6S)-4,6-dideuterio-4-(ethylamino)-7,7-dioxo-6-(trideuteriomethyl)-5H-thieno[2,3-b]thiopyran-2-sulfonamide

(4S,6S)-4,6-dideuterio-4-(ethylamino)-7,7-dioxo-6-(trideuteriomethyl)-5H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 46212841) has the molecular formula C10H16N2O4S3 and a molecular weight of 329.48 g/mol. Its IUPAC name is (4S,6S)-4,6-dideuterio-4-(ethylamino)-7,7-dioxo-6-(trideuteriomethyl)-5H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

• Compound Name: (4S,6S)-4,6-dideuterio-4-(ethylamino)-7,7-dioxo-6-(trideuteriomethyl)-5H-thieno[2,3-b]thiopyran-2-sulfonamide
• PubChem CID: 46212841
• Molecular Formula: C10H16N2O4S3
• Molecular Weight: 329.48 g/mol
• Exact Mass: 329.06
• IUPAC Name: (4S,6S)-4,6-dideuterio-4-(ethylamino)-7,7-dioxo-6-(trideuteriomethyl)-5H-thieno[2,3-b]thiopyran-2-sulfonamide
• SMILES: [2H]C([2H])([2H])[C@@]1([2H])C[C@]([2H])(NCC)c2cc(S(N)(=O)=O)sc2S1(=O)=O
• InChI: InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1/i2D3,6D,8D
• InChIKey: IAVUPMFITXYVAF-FDXHEBQJSA-N
• XLogP: 0.61
• TPSA: 106.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.48
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4,6-dideuterio-4-(ethylamino)-7,7-dioxo-6-(trideuteriomethyl)-5H-thieno[2,3-b]thiopyran-2-sulfonamide?

The IUPAC name of (4S,6S)-4,6-dideuterio-4-(ethylamino)-7,7-dioxo-6-(trideuteriomethyl)-5H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 46212841) is (4S,6S)-4,6-dideuterio-4-(ethylamino)-7,7-dioxo-6-(trideuteriomethyl)-5H-thieno[2,3-b]thiopyran-2-sulfonamide.

What is the SMILES notation for (4S,6S)-4,6-dideuterio-4-(ethylamino)-7,7-dioxo-6-(trideuteriomethyl)-5H-thieno[2,3-b]thiopyran-2-sulfonamide?

The canonical SMILES for (4S,6S)-4,6-dideuterio-4-(ethylamino)-7,7-dioxo-6-(trideuteriomethyl)-5H-thieno[2,3-b]thiopyran-2-sulfonamide is [2H]C([2H])([2H])[C@@]1([2H])C[C@]([2H])(NCC)c2cc(S(N)(=O)=O)sc2S1(=O)=O.

What is the InChIKey of (4S,6S)-4,6-dideuterio-4-(ethylamino)-7,7-dioxo-6-(trideuteriomethyl)-5H-thieno[2,3-b]thiopyran-2-sulfonamide?

The InChIKey is IAVUPMFITXYVAF-FDXHEBQJSA-N. The full InChI is InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1/i2D3,6D,8D.

What are the key properties of (4S,6S)-4,6-dideuterio-4-(ethylamino)-7,7-dioxo-6-(trideuteriomethyl)-5H-thieno[2,3-b]thiopyran-2-sulfonamide?

(4S,6S)-4,6-dideuterio-4-(ethylamino)-7,7-dioxo-6-(trideuteriomethyl)-5H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 329.48 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-4,6-dideuterio-4-(ethylamino)-7,7-dioxo-6-(trideuteriomethyl)-5H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 46212841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).