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

C25H30N2O6S2 — CID 91075603

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

(4R)-4-(3,3-dimethylbutyl)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione (PubChem CID 91075603) has the molecular formula C25H30N2O6S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is (4R)-4-(3,3-dimethylbutyl)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione.

Molecular Properties

• Compound Name: (4R)-4-(3,3-dimethylbutyl)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione
• PubChem CID: 91075603
• Molecular Formula: C25H30N2O6S2
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.15
• IUPAC Name: (4R)-4-(3,3-dimethylbutyl)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione
• SMILES: COCOCc1csc2c1S(=O)(=O)N=C(C1C(=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/h6-9,13,18H,10-12,14H2,1-5H3,(H,26,27)/t18?,25-/m1/s1
• InChIKey: AKCZTKPSHHKJJO-IXXGTQFESA-N
• XLogP: 4.55
• TPSA: 111.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-4-(3,3-dimethylbutyl)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione (CID 91075603) is (4R)-4-(3,3-dimethylbutyl)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione.

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

The canonical SMILES for (4R)-4-(3,3-dimethylbutyl)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione is COCOCc1csc2c1S(=O)(=O)N=C(C1C(=O)c3ccccc3[C@@](C)(CCC(C)(C)C)C1=O)N2.

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

The InChIKey is AKCZTKPSHHKJJO-IXXGTQFESA-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/h6-9,13,18H,10-12,14H2,1-5H3,(H,26,27)/t18?,25-/m1/s1.

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

(4R)-4-(3,3-dimethylbutyl)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione has a molecular weight of 518.66 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(3,3-dimethylbutyl)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione is sourced from PubChem (CID 91075603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).