AKWZESQAFBESGD-RUZDIDTESA-N

C₂₅H₃₀N₂O₆S₂ — CID 135903311

About AKWZESQAFBESGD-RUZDIDTESA-N

AKWZESQAFBESGD-RUZDIDTESA-N (PubChem CID 135903311) has the molecular formula C₂₅H₃₀N₂O₆S₂ and a molecular weight of 518.66 g/mol. Its IUPAC name is (1R)-1-(3,3-dimethylbutyl)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methylnaphthalen-2-one.

Molecular Properties

• Compound Name: AKWZESQAFBESGD-RUZDIDTESA-N
• PubChem CID: 135903311
• Molecular Formula: C₂₅H₃₀N₂O₆S₂
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.15
• IUPAC Name: (1R)-1-(3,3-dimethylbutyl)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methylnaphthalen-2-one
• SMILES: COCOCc1csc2c1S(=O)(=O)N=C(C1=C(O)c3ccccc3[C@@](C)(CCC(C)(C)C)C1=O)N2
• InChI: InChI=1S/C25H30N2O6S2/c1-24(2,3)10-11-25(4)17-9-7-6-8-16(17)19(28)18(21(25)29)22-26-23-20(35(30,31)27-22)15(13-34-23)12-33-14-32-5/h6-9,13,28H,10-12,14H2,1-5H3,(H,26,27)/t25-/m1/s1
• InChIKey: AKWZESQAFBESGD-RUZDIDTESA-N
• XLogP: 5.02
• TPSA: 114.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of AKWZESQAFBESGD-RUZDIDTESA-N?

The IUPAC name of AKWZESQAFBESGD-RUZDIDTESA-N (CID 135903311) is (1R)-1-(3,3-dimethylbutyl)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methylnaphthalen-2-one.

What is the SMILES notation for AKWZESQAFBESGD-RUZDIDTESA-N?

The canonical SMILES for AKWZESQAFBESGD-RUZDIDTESA-N is COCOCc1csc2c1S(=O)(=O)N=C(C1=C(O)c3ccccc3[C@@](C)(CCC(C)(C)C)C1=O)N2.

What is the InChIKey of AKWZESQAFBESGD-RUZDIDTESA-N?

The InChIKey is AKWZESQAFBESGD-RUZDIDTESA-N. The full InChI is InChI=1S/C25H30N2O6S2/c1-24(2,3)10-11-25(4)17-9-7-6-8-16(17)19(28)18(21(25)29)22-26-23-20(35(30,31)27-22)15(13-34-23)12-33-14-32-5/h6-9,13,28H,10-12,14H2,1-5H3,(H,26,27)/t25-/m1/s1.

What are the key properties of AKWZESQAFBESGD-RUZDIDTESA-N?

AKWZESQAFBESGD-RUZDIDTESA-N has a molecular weight of 518.66 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for AKWZESQAFBESGD-RUZDIDTESA-N is sourced from PubChem (CID 135903311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135903311 — identifiers, structure, computed properties (public domain)

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