7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C24H24N4O3S — CID 117057176

IUPAC7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESC=CCSc1nc([O-])c2[n+](n1)C(c1ccc(OCC)c(C)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H24N4O3S/c1-5-13-32-24-25-22(30)21-18-9-7-8-10-19(18)27(16(4)29)23(28(21)26-24)17-11-12-20(31-6-2)15(3)14-17/h5,7-12,14,23H,1,6,13H2,2-4H3
InChIKeyFSLMKCKSZLOHLQ-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.40
Rot. Bonds6

About 7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117057176) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117057176
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESC=CCSc1nc([O-])c2[n+](n1)C(c1ccc(OCC)c(C)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H24N4O3S/c1-5-13-32-24-25-22(30)21-18-9-7-8-10-19(18)27(16(4)29)23(28(21)26-24)17-11-12-20(31-6-2)15(3)14-17/h5,7-12,14,23H,1,6,13H2,2-4H3
InChIKeyFSLMKCKSZLOHLQ-UHFFFAOYSA-N
XLogP3.40
TPSA82.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-acetyl-6-(2-acetyloxy-5-bromo-3-ethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056974
7-acetyl-6-(5-methylthiophen-2-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057408
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
7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940120
7-acetyl-6-(4-acetyloxy-3-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117055508
7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057962
7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057794
(6S)-7-acetyl-6-(3,4-diethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188215
7-acetyl-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057824
(6S)-6-(4-ethoxy-3-methylphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189559
7-acetyl-3-pentylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056783
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

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117057176) is 7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is C=CCSc1nc([O-])c2[n+](n1)C(c1ccc(OCC)c(C)c1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is FSLMKCKSZLOHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-5-13-32-24-25-22(30)21-18-9-7-8-10-19(18)27(16(4)29)23(28(21)26-24)17-11-12-20(31-6-2)15(3)14-17/h5,7-12,14,23H,1,6,13H2,2-4H3.
What are the key properties of 7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 448.55 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117057176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).