methyl 6-[3-[1-(3-methylbutyl)-2,4-dioxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]-1,1-dioxo-1,2,5-thiadiazine-2-carboxylate

C25H24N6O8S2 — CID 10054308

About methyl 6-[3-[1-(3-methylbutyl)-2,4-dioxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]-1,1-dioxo-1,2,5-thiadiazine-2-carboxylate

methyl 6-[3-[1-(3-methylbutyl)-2,4-dioxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]-1,1-dioxo-1,2,5-thiadiazine-2-carboxylate (PubChem CID 10054308) has the molecular formula C25H24N6O8S2 and a molecular weight of 600.64 g/mol. Its IUPAC name is methyl 6-[3-[1-(3-methylbutyl)-2,4-dioxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]-1,1-dioxo-1,2,5-thiadiazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[3-[1-(3-methylbutyl)-2,4-dioxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]-1,1-dioxo-1,2,5-thiadiazine-2-carboxylate
• PubChem CID: 10054308
• Molecular Formula: C25H24N6O8S2
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.11
• IUPAC Name: methyl 6-[3-[1-(3-methylbutyl)-2,4-dioxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]-1,1-dioxo-1,2,5-thiadiazine-2-carboxylate
• SMILES: COC(=O)N1C=CN=C(c2ccc3c(c2)NC(C2C(=O)c4cccnc4N(CCC(C)C)C2=O)=NS3(=O)=O)S1(=O)=O
• InChI: InChI=1S/C25H24N6O8S2/c1-14(2)8-11-30-22-16(5-4-9-26-22)20(32)19(24(30)33)21-28-17-13-15(6-7-18(17)40(35,36)29-21)23-27-10-12-31(25(34)39-3)41(23,37)38/h4-7,9-10,12-14,19H,8,11H2,1-3H3,(H,28,29)
• InChIKey: QUCFUWOHJSMXRQ-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 184.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[1-(3-methylbutyl)-2,4-dioxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]-1,1-dioxo-1,2,5-thiadiazine-2-carboxylate?

The IUPAC name of methyl 6-[3-[1-(3-methylbutyl)-2,4-dioxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]-1,1-dioxo-1,2,5-thiadiazine-2-carboxylate (CID 10054308) is methyl 6-[3-[1-(3-methylbutyl)-2,4-dioxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]-1,1-dioxo-1,2,5-thiadiazine-2-carboxylate.

What is the SMILES notation for methyl 6-[3-[1-(3-methylbutyl)-2,4-dioxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]-1,1-dioxo-1,2,5-thiadiazine-2-carboxylate?

The canonical SMILES for methyl 6-[3-[1-(3-methylbutyl)-2,4-dioxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]-1,1-dioxo-1,2,5-thiadiazine-2-carboxylate is COC(=O)N1C=CN=C(c2ccc3c(c2)NC(C2C(=O)c4cccnc4N(CCC(C)C)C2=O)=NS3(=O)=O)S1(=O)=O.

What is the InChIKey of methyl 6-[3-[1-(3-methylbutyl)-2,4-dioxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]-1,1-dioxo-1,2,5-thiadiazine-2-carboxylate?

The InChIKey is QUCFUWOHJSMXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O8S2/c1-14(2)8-11-30-22-16(5-4-9-26-22)20(32)19(24(30)33)21-28-17-13-15(6-7-18(17)40(35,36)29-21)23-27-10-12-31(25(34)39-3)41(23,37)38/h4-7,9-10,12-14,19H,8,11H2,1-3H3,(H,28,29).

What are the key properties of methyl 6-[3-[1-(3-methylbutyl)-2,4-dioxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]-1,1-dioxo-1,2,5-thiadiazine-2-carboxylate?

methyl 6-[3-[1-(3-methylbutyl)-2,4-dioxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]-1,1-dioxo-1,2,5-thiadiazine-2-carboxylate has a molecular weight of 600.64 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[3-[1-(3-methylbutyl)-2,4-dioxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-yl]-1,1-dioxo-1,2,5-thiadiazine-2-carboxylate is sourced from PubChem (CID 10054308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).