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

C₃₂H₅₈ClIN₆O₁₂S₉ — CID 158330507

About 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

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 (PubChem CID 158330507) has the molecular formula C₃₂H₅₈ClIN₆O₁₂S₉ and a molecular weight of 1169.81 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158330507
• Molecular Formula: C₃₂H₅₈ClIN₆O₁₂S₉
• Molecular Weight: 1169.81 g/mol
• Exact Mass: 1168.03
• IUPAC Name: 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
• SMILES: C.C.CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl.I
• InChI: InChI=1S/3C10H16N2O4S3.2CH4.ClH.HI/c3*1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;;;;/h3*5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);2*1H4;2*1H/t2*6-,8-;;;;;/m00...../s1
• InChIKey: MADVWAGCCWWFFQ-WGCUMFLWSA-N
• XLogP: 4.15
• TPSA: 318.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.81
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C.CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl.I.

What is the InChIKey of 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?

The InChIKey is MADVWAGCCWWFFQ-WGCUMFLWSA-N. The full InChI is InChI=1S/3C10H16N2O4S3.2CH4.ClH.HI/c3*1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;;;;/h3*5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);2*1H4;2*1H/t2*6-,8-;;;;;/m00...../s1.

What are the key properties of 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?

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 has a molecular weight of 1169.81 g/mol, XLogP of 4.15, 9 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158330507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158330507 — identifiers, structure, computed properties (public domain)

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