9-bromo-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline

C42H33BrN12O4S2 — CID 157173902

About 9-bromo-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline

9-bromo-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline (PubChem CID 157173902) has the molecular formula C42H33BrN12O4S2 and a molecular weight of 913.84 g/mol. Its IUPAC name is 9-bromo-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline.

Molecular Properties

• Compound Name: 9-bromo-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline
• PubChem CID: 157173902
• Molecular Formula: C42H33BrN12O4S2
• Molecular Weight: 913.84 g/mol
• Exact Mass: 912.14
• IUPAC Name: 9-bromo-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline
• SMILES: Brc1ccc2ncc3c(c2c1)OCCO3.Cn1cc(-c2ccc3n[nH]c(=S)n3c2)cn1.Cn1cc(-c2ccc3nnc(Sc4ccc5ncc6c(c5c4)OCCO6)n3c2)cn1
• InChI: InChI=1S/C21H16N6O2S.C11H8BrNO2.C10H9N5S/c1-26-11-14(9-23-26)13-2-5-19-24-25-21(27(19)12-13)30-15-3-4-17-16(8-15)20-18(10-22-17)28-6-7-29-20;12-7-1-2-9-8(5-7)11-10(6-13-9)14-3-4-15-11;1-14-5-8(4-11-14)7-2-3-9-12-13-10(16)15(9)6-7/h2-5,8-12H,6-7H2,1H3;1-2,5-6H,3-4H2;2-6H,1H3,(H,13,16)
• InChIKey: ANUCQJFHQCWDIF-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 161.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.84
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline?

The IUPAC name of 9-bromo-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline (CID 157173902) is 9-bromo-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline.

What is the SMILES notation for 9-bromo-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline?

The canonical SMILES for 9-bromo-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline is Brc1ccc2ncc3c(c2c1)OCCO3.Cn1cc(-c2ccc3n[nH]c(=S)n3c2)cn1.Cn1cc(-c2ccc3nnc(Sc4ccc5ncc6c(c5c4)OCCO6)n3c2)cn1.

What is the InChIKey of 9-bromo-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline?

The InChIKey is ANUCQJFHQCWDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2S.C11H8BrNO2.C10H9N5S/c1-26-11-14(9-23-26)13-2-5-19-24-25-21(27(19)12-13)30-15-3-4-17-16(8-15)20-18(10-22-17)28-6-7-29-20;12-7-1-2-9-8(5-7)11-10(6-13-9)14-3-4-15-11;1-14-5-8(4-11-14)7-2-3-9-12-13-10(16)15(9)6-7/h2-5,8-12H,6-7H2,1H3;1-2,5-6H,3-4H2;2-6H,1H3,(H,13,16).

What are the key properties of 9-bromo-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline?

9-bromo-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline has a molecular weight of 913.84 g/mol, XLogP of 8.16, 4 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline;6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline is sourced from PubChem (CID 157173902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).