7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C20H16N4O4S — CID 117057675

IUPAC7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCSc1nc([O-])c2[n+](n1)C(c1ccc3c(c1)OCO3)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C20H16N4O4S/c1-11(25)23-14-6-4-3-5-13(14)17-18(26)21-20(29-2)22-24(17)19(23)12-7-8-15-16(9-12)28-10-27-15/h3-9,19H,10H2,1-2H3
InChIKeyKKVSFIPYXZPTOR-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.87
Rot. Bonds2

About 7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117057675) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117057675
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCSc1nc([O-])c2[n+](n1)C(c1ccc3c(c1)OCO3)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C20H16N4O4S/c1-11(25)23-14-6-4-3-5-13(14)17-18(26)21-20(29-2)22-24(17)19(23)12-7-8-15-16(9-12)28-10-27-15/h3-9,19H,10H2,1-2H3
InChIKeyKKVSFIPYXZPTOR-UHFFFAOYSA-N
XLogP1.87
TPSA91.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117057675) is 7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CSc1nc([O-])c2[n+](n1)C(c1ccc3c(c1)OCO3)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is KKVSFIPYXZPTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-11(25)23-14-6-4-3-5-13(14)17-18(26)21-20(29-2)22-24(17)19(23)12-7-8-15-16(9-12)28-10-27-15/h3-9,19H,10H2,1-2H3.
What are the key properties of 7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 408.44 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117057675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).