(4R,6S)-6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C10H16N2O4S3 — CID 171381875

IUPAC(4R,6S)-6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILES[2H]C([2H])([2H])C([2H])([2H])N[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=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/i1D3,3D2
InChIKeyIAVUPMFITXYVAF-UZASYTLUSA-N
MW329.48 g/mol
LogP0.61
Rot. Bonds4

About (4R,6S)-6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

(4R,6S)-6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 171381875) has the molecular formula C10H16N2O4S3 and a molecular weight of 329.48 g/mol. Its IUPAC name is (4R,6S)-6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name(4R,6S)-6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID171381875
Molecular FormulaC10H16N2O4S3
Molecular Weight329.48 g/mol
Exact Mass329.06
IUPAC Name(4R,6S)-6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILES[2H]C([2H])([2H])C([2H])([2H])N[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=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/i1D3,3D2
InChIKeyIAVUPMFITXYVAF-UZASYTLUSA-N
XLogP0.61
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,6S)-6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of (4R,6S)-6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 171381875) is (4R,6S)-6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for (4R,6S)-6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for (4R,6S)-6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is [2H]C([2H])([2H])C([2H])([2H])N[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of (4R,6S)-6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is IAVUPMFITXYVAF-UZASYTLUSA-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/i1D3,3D2.
What are the key properties of (4R,6S)-6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
(4R,6S)-6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-5,6-dihydro-4H-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 (4R,6S)-6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 171381875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).