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

C26H22N4O4S — CID 117056800

IUPAC7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCOc1ccc(C2N(C(=O)c3ccccc3)c3ccccc3-c3c([O-])nc(SC)n[n+]32)cc1OC
InChIInChI=1S/C26H22N4O4S/c1-33-20-14-13-17(15-21(20)34-2)24-29(25(32)16-9-5-4-6-10-16)19-12-8-7-11-18(19)22-23(31)27-26(35-3)28-30(22)24/h4-15,24H,1-3H3
InChIKeyYLEVMRPBZURRDH-UHFFFAOYSA-N
MW486.55 g/mol
LogP3.45
Rot. Bonds5

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

7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117056800) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is 7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117056800
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCOc1ccc(C2N(C(=O)c3ccccc3)c3ccccc3-c3c([O-])nc(SC)n[n+]32)cc1OC
InChIInChI=1S/C26H22N4O4S/c1-33-20-14-13-17(15-21(20)34-2)24-29(25(32)16-9-5-4-6-10-16)19-12-8-7-11-18(19)22-23(31)27-26(35-3)28-30(22)24/h4-15,24H,1-3H3
InChIKeyYLEVMRPBZURRDH-UHFFFAOYSA-N
XLogP3.45
TPSA91.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.45
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-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117056800) is 7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is COc1ccc(C2N(C(=O)c3ccccc3)c3ccccc3-c3c([O-])nc(SC)n[n+]32)cc1OC.
What is the InChIKey of 7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is YLEVMRPBZURRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-33-20-14-13-17(15-21(20)34-2)24-29(25(32)16-9-5-4-6-10-16)19-12-8-7-11-18(19)22-23(31)27-26(35-3)28-30(22)24/h4-15,24H,1-3H3.
What are the key properties of 7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 486.55 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117056800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).