(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

C22H22IN4O4S+ — CID 137187839

IUPAC(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
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(I)c(OC)c(OC)c1
InChIInChI=1S/C22H21IN4O4S/c1-5-32-22-24-20(29)18-14-8-6-7-9-16(14)26(12(2)28)21(27(18)25-22)13-10-15(23)19(31-4)17(11-13)30-3/h6-11,21H,5H2,1-4H3/p+1/t21-/m1/s1
InChIKeyFLXOVHYWDACLBP-OAQYLSRUSA-O
MW565.41 g/mol
LogP3.37
Rot. Bonds5

About (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

(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 (PubChem CID 137187839) has the molecular formula C22H22IN4O4S+ and a molecular weight of 565.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137187839
Molecular FormulaC22H22IN4O4S+
Molecular Weight565.41 g/mol
Exact Mass565.04
IUPAC Name(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
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(I)c(OC)c(OC)c1
InChIInChI=1S/C22H21IN4O4S/c1-5-32-22-24-20(29)18-14-8-6-7-9-16(14)26(12(2)28)21(27(18)25-22)13-10-15(23)19(31-4)17(11-13)30-3/h6-11,21H,5H2,1-4H3/p+1/t21-/m1/s1
InChIKeyFLXOVHYWDACLBP-OAQYLSRUSA-O
XLogP3.37
TPSA88.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
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
(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
[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
(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-(3-chlorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940394
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)-6-(5-chloro-2,3-dimethoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188610
[4-(7-acetyl-1-oxo-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-bromo-6-methoxyphenyl] acetate
CID 136939896
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(I)c(OC)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is FLXOVHYWDACLBP-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H21IN4O4S/c1-5-32-22-24-20(29)18-14-8-6-7-9-16(14)26(12(2)28)21(27(18)25-22)13-10-15(23)19(31-4)17(11-13)30-3/h6-11,21H,5H2,1-4H3/p+1/t21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 565.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137187839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).