(4S,6S)-3,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide

C10H16N2O4S3 — CID 46211834

IUPAC(4S,6S)-3,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide
SMILES[2H]c1c(S(N)(=O)=O)sc2c1[C@@H](NCC)C([2H])([2H])[C@H](C)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/i4D2,5D
InChIKeyIAVUPMFITXYVAF-WELQPKLVSA-N
MW327.47 g/mol
LogP0.61
Rot. Bonds3

About (4S,6S)-3,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide

(4S,6S)-3,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 46211834) has the molecular formula C10H16N2O4S3 and a molecular weight of 327.47 g/mol. Its IUPAC name is (4S,6S)-3,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name(4S,6S)-3,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID46211834
Molecular FormulaC10H16N2O4S3
Molecular Weight327.47 g/mol
Exact Mass327.05
IUPAC Name(4S,6S)-3,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide
SMILES[2H]c1c(S(N)(=O)=O)sc2c1[C@@H](NCC)C([2H])([2H])[C@H](C)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/i4D2,5D
InChIKeyIAVUPMFITXYVAF-WELQPKLVSA-N
XLogP0.61
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-3,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of (4S,6S)-3,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide (CID 46211834) is (4S,6S)-3,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for (4S,6S)-3,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for (4S,6S)-3,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide is [2H]c1c(S(N)(=O)=O)sc2c1[C@@H](NCC)C([2H])([2H])[C@H](C)S2(=O)=O.
What is the InChIKey of (4S,6S)-3,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is IAVUPMFITXYVAF-WELQPKLVSA-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/i4D2,5D.
What are the key properties of (4S,6S)-3,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide?
(4S,6S)-3,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 327.47 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-3,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 46211834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).