(4S,6S)-3,4,5,5,6-pentadeuterio-4-[deuterio(1,1,2,2,2-pentadeuterioethyl)amino]-7,7-dioxo-6-(trideuteriomethyl)thieno[2,3-b]thiopyran-2-sulfonamide

C10H16N2O4S3 — CID 46212793

IUPAC(4S,6S)-3,4,5,5,6-pentadeuterio-4-[deuterio(1,1,2,2,2-pentadeuterioethyl)amino]-7,7-dioxo-6-(trideuteriomethyl)thieno[2,3-b]thiopyran-2-sulfonamide
SMILES[2H]c1c(S(N)(=O)=O)sc2c1[C@@]([2H])(N([2H])C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])[C@]([2H])(C([2H])([2H])[2H])S2(=O)=O
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/i1D3,2D3,3D2,4D2,5D,6D,8D/hD
InChIKeyIAVUPMFITXYVAF-QXTXWHIYSA-N
MW338.53 g/mol
LogP0.61
Rot. Bonds5

About (4S,6S)-3,4,5,5,6-pentadeuterio-4-[deuterio(1,1,2,2,2-pentadeuterioethyl)amino]-7,7-dioxo-6-(trideuteriomethyl)thieno[2,3-b]thiopyran-2-sulfonamide

(4S,6S)-3,4,5,5,6-pentadeuterio-4-[deuterio(1,1,2,2,2-pentadeuterioethyl)amino]-7,7-dioxo-6-(trideuteriomethyl)thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 46212793) has the molecular formula C10H16N2O4S3 and a molecular weight of 338.53 g/mol. Its IUPAC name is (4S,6S)-3,4,5,5,6-pentadeuterio-4-[deuterio(1,1,2,2,2-pentadeuterioethyl)amino]-7,7-dioxo-6-(trideuteriomethyl)thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name(4S,6S)-3,4,5,5,6-pentadeuterio-4-[deuterio(1,1,2,2,2-pentadeuterioethyl)amino]-7,7-dioxo-6-(trideuteriomethyl)thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID46212793
Molecular FormulaC10H16N2O4S3
Molecular Weight338.53 g/mol
Exact Mass338.12
IUPAC Name(4S,6S)-3,4,5,5,6-pentadeuterio-4-[deuterio(1,1,2,2,2-pentadeuterioethyl)amino]-7,7-dioxo-6-(trideuteriomethyl)thieno[2,3-b]thiopyran-2-sulfonamide
SMILES[2H]c1c(S(N)(=O)=O)sc2c1[C@@]([2H])(N([2H])C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])[C@]([2H])(C([2H])([2H])[2H])S2(=O)=O
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/i1D3,2D3,3D2,4D2,5D,6D,8D/hD
InChIKeyIAVUPMFITXYVAF-QXTXWHIYSA-N
XLogP0.61
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.53
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,6S)-3,4,5,5,6-pentadeuterio-4-[deuterio(1,1,2,2,2-pentadeuterioethyl)amino]-7,7-dioxo-6-(trideuteriomethyl)thieno[2,3-b]thiopyran-2-sulfonamide with MolForge

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Related Compounds

(4S,6S)-3,5,5-trideuterio-4-(ethylamino)-7,7-dioxo-6-(trideuteriomethyl)-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide
CID 46211831
(4S,6S)-3,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide
CID 46211834
(4S,6S)-4,6-dideuterio-4-(ethylamino)-7,7-dioxo-6-(trideuteriomethyl)-5H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 46212841
(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
(4S,6S)-4,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-6H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
CID 171391656
(6S)-4-hydroxy-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 72720701
bis((4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide);4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;methane;hydrochloride;hydroiodide
CID 158330507
(Z)-but-2-enedioic acid;(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 171380830
ethyl-[[(6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]methyl]azanide
CID 163712863
(4S,6S)-4-[chloro(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 134417106
N-[(4R,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]acetamide
CID 10065740
7,7-dioxo-6-(2,2,2-trihydroxyethyl)-4-(2,2,2-trihydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 90899109

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-3,4,5,5,6-pentadeuterio-4-[deuterio(1,1,2,2,2-pentadeuterioethyl)amino]-7,7-dioxo-6-(trideuteriomethyl)thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of (4S,6S)-3,4,5,5,6-pentadeuterio-4-[deuterio(1,1,2,2,2-pentadeuterioethyl)amino]-7,7-dioxo-6-(trideuteriomethyl)thieno[2,3-b]thiopyran-2-sulfonamide (CID 46212793) is (4S,6S)-3,4,5,5,6-pentadeuterio-4-[deuterio(1,1,2,2,2-pentadeuterioethyl)amino]-7,7-dioxo-6-(trideuteriomethyl)thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for (4S,6S)-3,4,5,5,6-pentadeuterio-4-[deuterio(1,1,2,2,2-pentadeuterioethyl)amino]-7,7-dioxo-6-(trideuteriomethyl)thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for (4S,6S)-3,4,5,5,6-pentadeuterio-4-[deuterio(1,1,2,2,2-pentadeuterioethyl)amino]-7,7-dioxo-6-(trideuteriomethyl)thieno[2,3-b]thiopyran-2-sulfonamide is [2H]c1c(S(N)(=O)=O)sc2c1[C@@]([2H])(N([2H])C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])[C@]([2H])(C([2H])([2H])[2H])S2(=O)=O.
What is the InChIKey of (4S,6S)-3,4,5,5,6-pentadeuterio-4-[deuterio(1,1,2,2,2-pentadeuterioethyl)amino]-7,7-dioxo-6-(trideuteriomethyl)thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is IAVUPMFITXYVAF-QXTXWHIYSA-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/i1D3,2D3,3D2,4D2,5D,6D,8D/hD.
What are the key properties of (4S,6S)-3,4,5,5,6-pentadeuterio-4-[deuterio(1,1,2,2,2-pentadeuterioethyl)amino]-7,7-dioxo-6-(trideuteriomethyl)thieno[2,3-b]thiopyran-2-sulfonamide?
(4S,6S)-3,4,5,5,6-pentadeuterio-4-[deuterio(1,1,2,2,2-pentadeuterioethyl)amino]-7,7-dioxo-6-(trideuteriomethyl)thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 338.53 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-3,4,5,5,6-pentadeuterio-4-[deuterio(1,1,2,2,2-pentadeuterioethyl)amino]-7,7-dioxo-6-(trideuteriomethyl)thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 46212793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).