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

C23H24N4O5S — CID 117057166

IUPAC3-methylsulfanyl-7-propanoyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C23H24N4O5S/c1-6-17(28)26-15-10-8-7-9-13(15)18-21(29)24-23(33-5)25-27(18)22(26)14-11-12-16(30-2)20(32-4)19(14)31-3/h7-12,22H,6H2,1-5H3
InChIKeyWPWOUOKVRGTUOZ-UHFFFAOYSA-N
MW468.54 g/mol
LogP2.56
Rot. Bonds6

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

3-methylsulfanyl-7-propanoyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117057166) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is 3-methylsulfanyl-7-propanoyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name3-methylsulfanyl-7-propanoyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117057166
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name3-methylsulfanyl-7-propanoyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C23H24N4O5S/c1-6-17(28)26-15-10-8-7-9-13(15)18-21(29)24-23(33-5)25-27(18)22(26)14-11-12-16(30-2)20(32-4)19(14)31-3/h7-12,22H,6H2,1-5H3
InChIKeyWPWOUOKVRGTUOZ-UHFFFAOYSA-N
XLogP2.56
TPSA100.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-methylsulfanyl-7-propanoyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-7-propanoyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 3-methylsulfanyl-7-propanoyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117057166) is 3-methylsulfanyl-7-propanoyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 3-methylsulfanyl-7-propanoyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 3-methylsulfanyl-7-propanoyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1ccc(OC)c(OC)c1OC.
What is the InChIKey of 3-methylsulfanyl-7-propanoyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is WPWOUOKVRGTUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-6-17(28)26-15-10-8-7-9-13(15)18-21(29)24-23(33-5)25-27(18)22(26)14-11-12-16(30-2)20(32-4)19(14)31-3/h7-12,22H,6H2,1-5H3.
What are the key properties of 3-methylsulfanyl-7-propanoyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
3-methylsulfanyl-7-propanoyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 468.54 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-7-propanoyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117057166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).