(4R)-2-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione

C₂₃H₂₅N₅O₄S₂ — CID 91171405

About (4R)-2-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione

(4R)-2-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione (PubChem CID 91171405) has the molecular formula C₂₃H₂₅N₅O₄S₂ and a molecular weight of 499.62 g/mol. Its IUPAC name is (4R)-2-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione.

Molecular Properties

• Compound Name: (4R)-2-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione
• PubChem CID: 91171405
• Molecular Formula: C₂₃H₂₅N₅O₄S₂
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.13
• IUPAC Name: (4R)-2-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione
• SMILES: CC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CN=[N+]=[N-])csc3N2)C(=O)c2ccccc21
• InChI: InChI=1S/C23H25N5O4S2/c1-22(2,3)9-10-23(4)15-8-6-5-7-14(15)17(29)16(19(23)30)20-26-21-18(34(31,32)27-20)13(12-33-21)11-25-28-24/h5-8,12,16H,9-11H2,1-4H3,(H,26,27)/t16?,23-/m1/s1
• InChIKey: CRVJGNVAAGBGCU-IJBYHRAESA-N
• XLogP: 5.24
• TPSA: 141.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione?

The IUPAC name of (4R)-2-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione (CID 91171405) is (4R)-2-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione.

What is the SMILES notation for (4R)-2-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione?

The canonical SMILES for (4R)-2-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione is CC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CN=[N+]=[N-])csc3N2)C(=O)c2ccccc21.

What is the InChIKey of (4R)-2-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione?

The InChIKey is CRVJGNVAAGBGCU-IJBYHRAESA-N. The full InChI is InChI=1S/C23H25N5O4S2/c1-22(2,3)9-10-23(4)15-8-6-5-7-14(15)17(29)16(19(23)30)20-26-21-18(34(31,32)27-20)13(12-33-21)11-25-28-24/h5-8,12,16H,9-11H2,1-4H3,(H,26,27)/t16?,23-/m1/s1.

What are the key properties of (4R)-2-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione?

(4R)-2-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione has a molecular weight of 499.62 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione is sourced from PubChem (CID 91171405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91171405 — identifiers, structure, computed properties (public domain)

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