[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

C22H21N4O4S+ — CID 137188827

IUPAC[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
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H20N4O4S/c1-4-31-22-23-20(29)19-17-7-5-6-8-18(17)25(13(2)27)21(26(19)24-22)15-9-11-16(12-10-15)30-14(3)28/h5-12,21H,4H2,1-3H3/p+1/t21-/m1/s1
InChIKeyLOTAFAGZERDBCX-OAQYLSRUSA-O
MW437.50 g/mol
LogP2.68
Rot. Bonds4

About [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

[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 (PubChem CID 137188827) has the molecular formula C22H21N4O4S+ and a molecular weight of 437.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID137188827
Molecular FormulaC22H21N4O4S+
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Name[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
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H20N4O4S/c1-4-31-22-23-20(29)19-17-7-5-6-8-18(17)25(13(2)27)21(26(19)24-22)15-9-11-16(12-10-15)30-14(3)28/h5-12,21H,4H2,1-3H3/p+1/t21-/m1/s1
InChIKeyLOTAFAGZERDBCX-OAQYLSRUSA-O
XLogP2.68
TPSA96.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

(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
7-acetyl-6-(4-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940392
[2-[(6S)-7-acetyl-3-ethylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-chlorophenyl] acetate
CID 137187806
7-acetyl-6-(3-chlorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940394
(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
(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-[4-(dimethylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939253
(6S)-7-acetyl-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187929
7-acetyl-6-(2-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940598
(6R)-7-acetyl-6-(2-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188383
7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057962
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC(C)=O)cc1.
What is the InChIKey of [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?
The InChIKey is LOTAFAGZERDBCX-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H20N4O4S/c1-4-31-22-23-20(29)19-17-7-5-6-8-18(17)25(13(2)27)21(26(19)24-22)15-9-11-16(12-10-15)30-14(3)28/h5-12,21H,4H2,1-3H3/p+1/t21-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 437.50 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 137188827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).