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

C24H28N2O6S2 — CID 91308967

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

(4R)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione (PubChem CID 91308967) has the molecular formula C24H28N2O6S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is (4R)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione.

Molecular Properties

• Compound Name: (4R)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione
• PubChem CID: 91308967
• Molecular Formula: C24H28N2O6S2
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.14
• IUPAC Name: (4R)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione
• SMILES: COCOCc1csc2c1S(=O)(=O)N=C(C1C(=O)c3ccccc3[C@@](C)(CCC(C)C)C1=O)N2
• InChI: InChI=1S/C24H28N2O6S2/c1-14(2)9-10-24(3)17-8-6-5-7-16(17)19(27)18(21(24)28)22-25-23-20(34(29,30)26-22)15(12-33-23)11-32-13-31-4/h5-8,12,14,18H,9-11,13H2,1-4H3,(H,25,26)/t18?,24-/m1/s1
• InChIKey: KVFXIIPIPACNSQ-VCUSLETLSA-N
• XLogP: 4.16
• TPSA: 111.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	4.16
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)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione?

The IUPAC name of (4R)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione (CID 91308967) is (4R)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione.

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

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

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

The InChIKey is KVFXIIPIPACNSQ-VCUSLETLSA-N. The full InChI is InChI=1S/C24H28N2O6S2/c1-14(2)9-10-24(3)17-8-6-5-7-16(17)19(27)18(21(24)28)22-25-23-20(34(29,30)26-22)15(12-33-23)11-32-13-31-4/h5-8,12,14,18H,9-11,13H2,1-4H3,(H,25,26)/t18?,24-/m1/s1.

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

(4R)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione has a molecular weight of 504.63 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione is sourced from PubChem (CID 91308967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).