7-acetyl-3-methylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C22H23N4O5S+ — CID 136939215

IUPAC7-acetyl-3-methylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCOc1cc(C2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc(OC)c1OC
InChIInChI=1S/C22H22N4O5S/c1-12(27)25-15-9-7-6-8-14(15)18-20(28)23-22(32-5)24-26(18)21(25)13-10-16(29-2)19(31-4)17(11-13)30-3/h6-11,21H,1-5H3/p+1
InChIKeyRUEJCLLIVWEYJB-UHFFFAOYSA-O
MW455.52 g/mol
LogP2.39
Rot. Bonds5

About 7-acetyl-3-methylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

7-acetyl-3-methylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136939215) has the molecular formula C22H23N4O5S+ and a molecular weight of 455.52 g/mol. Its IUPAC name is 7-acetyl-3-methylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name7-acetyl-3-methylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID136939215
Molecular FormulaC22H23N4O5S+
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name7-acetyl-3-methylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCOc1cc(C2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc(OC)c1OC
InChIInChI=1S/C22H22N4O5S/c1-12(27)25-15-9-7-6-8-14(15)18-20(28)23-22(32-5)24-26(18)21(25)13-10-16(29-2)19(31-4)17(11-13)30-3/h6-11,21H,1-5H3/p+1
InChIKeyRUEJCLLIVWEYJB-UHFFFAOYSA-O
XLogP2.39
TPSA97.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6R)-7-acetyl-3-ethylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189478
(6S)-7-acetyl-6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189608
(6R)-7-acetyl-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188819
7-acetyl-6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940748
(6R)-7-acetyl-6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189609
(6R)-7-acetyl-3-ethylsulfanyl-6-(3-iodo-4,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187839
[2,6-dimethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate
CID 137189449
7-acetyl-3-methylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939222
(6S)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188044
7-acetyl-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939190
(6S)-7-acetyl-6-(4-chlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188327
(6R)-7-acetyl-6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188045

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-methylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of 7-acetyl-3-methylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136939215) is 7-acetyl-3-methylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for 7-acetyl-3-methylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for 7-acetyl-3-methylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is COc1cc(C2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc(OC)c1OC.
What is the InChIKey of 7-acetyl-3-methylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is RUEJCLLIVWEYJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N4O5S/c1-12(27)25-15-9-7-6-8-14(15)18-20(28)23-22(32-5)24-26(18)21(25)13-10-16(29-2)19(31-4)17(11-13)30-3/h6-11,21H,1-5H3/p+1.
What are the key properties of 7-acetyl-3-methylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
7-acetyl-3-methylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 455.52 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-methylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136939215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).