methyl 4-(7-acetyl-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)benzoate

C23H23N4O4S+ — CID 136940641

IUPACmethyl 4-(7-acetyl-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)benzoate
SMILESCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H22N4O4S/c1-4-13-32-23-24-20(29)19-17-7-5-6-8-18(17)26(14(2)28)21(27(19)25-23)15-9-11-16(12-10-15)22(30)31-3/h5-12,21H,4,13H2,1-3H3/p+1
InChIKeyLCMGIAVJHJMUHD-UHFFFAOYSA-O
MW451.53 g/mol
LogP2.93
Rot. Bonds5

About methyl 4-(7-acetyl-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)benzoate

methyl 4-(7-acetyl-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)benzoate (PubChem CID 136940641) has the molecular formula C23H23N4O4S+ and a molecular weight of 451.53 g/mol. Its IUPAC name is methyl 4-(7-acetyl-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(7-acetyl-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)benzoate
PubChem CID136940641
Molecular FormulaC23H23N4O4S+
Molecular Weight451.53 g/mol
Exact Mass451.14
IUPAC Namemethyl 4-(7-acetyl-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)benzoate
SMILESCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H22N4O4S/c1-4-13-32-23-24-20(29)19-17-7-5-6-8-18(17)26(14(2)28)21(27(19)25-23)15-9-11-16(12-10-15)22(30)31-3/h5-12,21H,4,13H2,1-3H3/p+1
InChIKeyLCMGIAVJHJMUHD-UHFFFAOYSA-O
XLogP2.93
TPSA96.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6S)-7-acetyl-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189462
(6S)-7-acetyl-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187897
7-acetyl-3-butylsulfanyl-6-[4-(dimethylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939253
(6S)-7-acetyl-6-(1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189216
(6S)-7-acetyl-6-(4-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188884
[4-[(6R)-7-acetyl-3-ethylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] acetate
CID 137188827
7-acetyl-6-(4-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940392
(6S)-7-acetyl-6-(3,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189036
(6R)-7-acetyl-6-methyl-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188949
7-acetyl-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939457
(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
7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940514

Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-acetyl-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)benzoate?
The IUPAC name of methyl 4-(7-acetyl-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)benzoate (CID 136940641) is methyl 4-(7-acetyl-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)benzoate.
What is the SMILES notation for methyl 4-(7-acetyl-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)benzoate?
The canonical SMILES for methyl 4-(7-acetyl-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)benzoate is CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(7-acetyl-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)benzoate?
The InChIKey is LCMGIAVJHJMUHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22N4O4S/c1-4-13-32-23-24-20(29)19-17-7-5-6-8-18(17)26(14(2)28)21(27(19)25-23)15-9-11-16(12-10-15)22(30)31-3/h5-12,21H,4,13H2,1-3H3/p+1.
What are the key properties of methyl 4-(7-acetyl-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)benzoate?
methyl 4-(7-acetyl-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)benzoate has a molecular weight of 451.53 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-acetyl-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)benzoate is sourced from PubChem (CID 136940641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).