(6S)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C20H16BrN4O4S+ — CID 137188529

About (6S)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188529) has the molecular formula C20H16BrN4O4S+ and a molecular weight of 488.34 g/mol. Its IUPAC name is (6S)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: (6S)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 137188529
• Molecular Formula: C20H16BrN4O4S+
• Molecular Weight: 488.34 g/mol
• Exact Mass: 487.01
• IUPAC Name: (6S)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc2c(cc1Br)OCO2
• InChI: InChI=1S/C20H15BrN4O4S/c1-10(26)24-14-6-4-3-5-11(14)17-18(27)22-20(30-2)23-25(17)19(24)12-7-15-16(8-13(12)21)29-9-28-15/h3-8,19H,9H2,1-2H3/p+1/t19-/m0/s1
• InChIKey: WEDQDQUHIRCKCV-IBGZPJMESA-O
• XLogP: 2.85
• TPSA: 88.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.34
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of (6S)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137188529) is (6S)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

What is the SMILES notation for (6S)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The canonical SMILES for (6S)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc2c(cc1Br)OCO2.

What is the InChIKey of (6S)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The InChIKey is WEDQDQUHIRCKCV-IBGZPJMESA-O. The full InChI is InChI=1S/C20H15BrN4O4S/c1-10(26)24-14-6-4-3-5-11(14)17-18(27)22-20(30-2)23-25(17)19(24)12-7-15-16(8-13(12)21)29-9-28-15/h3-8,19H,9H2,1-2H3/p+1/t19-/m0/s1.

What are the key properties of (6S)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

(6S)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 488.34 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).