methyl 2-[[5-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

C25H20N6O6S — CID 66507437

About methyl 2-[[5-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 66507437) has the molecular formula C25H20N6O6S and a molecular weight of 532.54 g/mol. Its IUPAC name is methyl 2-[[5-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
• PubChem CID: 66507437
• Molecular Formula: C25H20N6O6S
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.12
• IUPAC Name: methyl 2-[[5-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
• SMILES: COC(=O)CSc1n[nH]c(-n2ccc3nc4ccn(Cc5ccc6c(c5)OCCO6)c(=O)c4cc3c2=O)n1
• InChI: InChI=1S/C25H20N6O6S/c1-35-21(32)13-38-25-27-24(28-29-25)31-7-5-18-16(23(31)34)11-15-17(26-18)4-6-30(22(15)33)12-14-2-3-19-20(10-14)37-9-8-36-19/h2-7,10-11H,8-9,12-13H2,1H3,(H,27,28,29)
• InChIKey: YKMBCYXFSUBJDS-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 143.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?

The IUPAC name of methyl 2-[[5-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 66507437) is methyl 2-[[5-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

What is the SMILES notation for methyl 2-[[5-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?

The canonical SMILES for methyl 2-[[5-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1n[nH]c(-n2ccc3nc4ccn(Cc5ccc6c(c5)OCCO6)c(=O)c4cc3c2=O)n1.

What is the InChIKey of methyl 2-[[5-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?

The InChIKey is YKMBCYXFSUBJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O6S/c1-35-21(32)13-38-25-27-24(28-29-25)31-7-5-18-16(23(31)34)11-15-17(26-18)4-6-30(22(15)33)12-14-2-3-19-20(10-14)37-9-8-36-19/h2-7,10-11H,8-9,12-13H2,1H3,(H,27,28,29).

What are the key properties of methyl 2-[[5-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?

methyl 2-[[5-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 532.54 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 66507437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).