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

C23H19N5O3S — CID 117058409

IUPAC7-acetyl-6-(1-acetylindol-3-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCSc1nc([O-])c2[n+](n1)C(c1cn(C(C)=O)c3ccccc13)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H19N5O3S/c1-13(29)26-12-17(15-8-4-6-10-18(15)26)22-27(14(2)30)19-11-7-5-9-16(19)20-21(31)24-23(32-3)25-28(20)22/h4-12,22H,1-3H3
InChIKeyXSIWRRJXICBWTJ-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.75
Rot. Bonds2

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

7-acetyl-6-(1-acetylindol-3-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117058409) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is 7-acetyl-6-(1-acetylindol-3-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-6-(1-acetylindol-3-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117058409
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC Name7-acetyl-6-(1-acetylindol-3-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCSc1nc([O-])c2[n+](n1)C(c1cn(C(C)=O)c3ccccc13)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H19N5O3S/c1-13(29)26-12-17(15-8-4-6-10-18(15)26)22-27(14(2)30)19-11-7-5-9-16(19)20-21(31)24-23(32-3)25-28(20)22/h4-12,22H,1-3H3
InChIKeyXSIWRRJXICBWTJ-UHFFFAOYSA-N
XLogP2.75
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.75
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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Related Compounds

7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056481
7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117055931
7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117058013
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
7-acetyl-10-chloro-3-methylsulfanyl-6-phenyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117058017
7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057386
3-methylsulfanyl-7-propanoyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057166
7-acetyl-3-butylsulfanyl-6-(4-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056441
6-(4-methylphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057204
7-butanoyl-3-methylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057062
7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057155
6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056617

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-(1-acetylindol-3-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-6-(1-acetylindol-3-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117058409) is 7-acetyl-6-(1-acetylindol-3-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-acetylindol-3-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-6-(1-acetylindol-3-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CSc1nc([O-])c2[n+](n1)C(c1cn(C(C)=O)c3ccccc13)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-6-(1-acetylindol-3-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is XSIWRRJXICBWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c1-13(29)26-12-17(15-8-4-6-10-18(15)26)22-27(14(2)30)19-11-7-5-9-16(19)20-21(31)24-23(32-3)25-28(20)22/h4-12,22H,1-3H3.
What are the key properties of 7-acetyl-6-(1-acetylindol-3-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-6-(1-acetylindol-3-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 445.50 g/mol, XLogP of 2.75, 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-acetylindol-3-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117058409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).