[3-[[(4S,6S)-4-[(2-acetyloxyacetyl)-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-oxopropyl] acetate

C₁₉H₂₅NO₁₀S₃ — CID 157320572

About [3-[[(4S,6S)-4-[(2-acetyloxyacetyl)-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-oxopropyl] acetate

[3-[[(4S,6S)-4-[(2-acetyloxyacetyl)-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-oxopropyl] acetate (PubChem CID 157320572) has the molecular formula C₁₉H₂₅NO₁₀S₃ and a molecular weight of 523.61 g/mol. Its IUPAC name is [3-[[(4S,6S)-4-[(2-acetyloxyacetyl)-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-oxopropyl] acetate.

Molecular Properties

• Compound Name: [3-[[(4S,6S)-4-[(2-acetyloxyacetyl)-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-oxopropyl] acetate
• PubChem CID: 157320572
• Molecular Formula: C₁₉H₂₅NO₁₀S₃
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.06
• IUPAC Name: [3-[[(4S,6S)-4-[(2-acetyloxyacetyl)-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-oxopropyl] acetate
• SMILES: CCN(C(=O)COC(C)=O)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)CC(=O)COC(C)=O)cc21
• InChI: InChI=1S/C19H25NO10S3/c1-5-20(17(24)9-30-13(4)22)16-6-11(2)33(27,28)19-15(16)7-18(31-19)32(25,26)10-14(23)8-29-12(3)21/h7,11,16H,5-6,8-10H2,1-4H3/t11-,16-/m0/s1
• InChIKey: WBNJYNAARRDGMW-ZBEGNZNMSA-N
• XLogP: 0.67
• TPSA: 158.26 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [3-[[(4S,6S)-4-[(2-acetyloxyacetyl)-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-oxopropyl] acetate?

The IUPAC name of [3-[[(4S,6S)-4-[(2-acetyloxyacetyl)-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-oxopropyl] acetate (CID 157320572) is [3-[[(4S,6S)-4-[(2-acetyloxyacetyl)-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-oxopropyl] acetate.

What is the SMILES notation for [3-[[(4S,6S)-4-[(2-acetyloxyacetyl)-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-oxopropyl] acetate?

The canonical SMILES for [3-[[(4S,6S)-4-[(2-acetyloxyacetyl)-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-oxopropyl] acetate is CCN(C(=O)COC(C)=O)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)CC(=O)COC(C)=O)cc21.

What is the InChIKey of [3-[[(4S,6S)-4-[(2-acetyloxyacetyl)-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-oxopropyl] acetate?

The InChIKey is WBNJYNAARRDGMW-ZBEGNZNMSA-N. The full InChI is InChI=1S/C19H25NO10S3/c1-5-20(17(24)9-30-13(4)22)16-6-11(2)33(27,28)19-15(16)7-18(31-19)32(25,26)10-14(23)8-29-12(3)21/h7,11,16H,5-6,8-10H2,1-4H3/t11-,16-/m0/s1.

What are the key properties of [3-[[(4S,6S)-4-[(2-acetyloxyacetyl)-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-oxopropyl] acetate?

[3-[[(4S,6S)-4-[(2-acetyloxyacetyl)-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-oxopropyl] acetate has a molecular weight of 523.61 g/mol, XLogP of 0.67, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(4S,6S)-4-[(2-acetyloxyacetyl)-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-oxopropyl] acetate is sourced from PubChem (CID 157320572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157320572 — identifiers, structure, computed properties (public domain)

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