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

C21H19N4O4S+ — CID 137189235

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

(6R)-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137189235) has the molecular formula C21H19N4O4S+ and a molecular weight of 423.47 g/mol. Its IUPAC name is (6R)-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: (6R)-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 137189235
• Molecular Formula: C21H19N4O4S+
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.11
• IUPAC Name: (6R)-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18N4O4S/c1-3-17(26)24-14-7-5-4-6-13(14)18-19(27)22-21(30-2)23-25(18)20(24)12-8-9-15-16(10-12)29-11-28-15/h4-10,20H,3,11H2,1-2H3/p+1/t20-/m1/s1
• InChIKey: RQIZYMOKQLIATL-HXUWFJFHSA-O
• XLogP: 2.48
• TPSA: 88.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	2.48
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 (6R)-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of (6R)-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137189235) is (6R)-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

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

The canonical SMILES for (6R)-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is RQIZYMOKQLIATL-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H18N4O4S/c1-3-17(26)24-14-7-5-4-6-13(14)18-19(27)22-21(30-2)23-25(18)20(24)12-8-9-15-16(10-12)29-11-28-15/h4-10,20H,3,11H2,1-2H3/p+1/t20-/m1/s1.

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

(6R)-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 423.47 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137189235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).