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

C26H23N4O4S+ — CID 137189635

IUPAC(6R)-7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCOc1ccc([C@@H]2N(C(=O)c3ccccc3)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1OC
InChIInChI=1S/C26H22N4O4S/c1-33-20-14-13-17(15-21(20)34-2)24-29(25(32)16-9-5-4-6-10-16)19-12-8-7-11-18(19)22-23(31)27-26(35-3)28-30(22)24/h4-15,24H,1-3H3/p+1/t24-/m1/s1
InChIKeyYLEVMRPBZURRDH-XMMPIXPASA-O
MW487.56 g/mol
LogP3.67
Rot. Bonds5

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

(6R)-7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137189635) has the molecular formula C26H23N4O4S+ and a molecular weight of 487.56 g/mol. Its IUPAC name is (6R)-7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6R)-7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137189635
Molecular FormulaC26H23N4O4S+
Molecular Weight487.56 g/mol
Exact Mass487.14
IUPAC Name(6R)-7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCOc1ccc([C@@H]2N(C(=O)c3ccccc3)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1OC
InChIInChI=1S/C26H22N4O4S/c1-33-20-14-13-17(15-21(20)34-2)24-29(25(32)16-9-5-4-6-10-16)19-12-8-7-11-18(19)22-23(31)27-26(35-3)28-30(22)24/h4-15,24H,1-3H3/p+1/t24-/m1/s1
InChIKeyYLEVMRPBZURRDH-XMMPIXPASA-O
XLogP3.67
TPSA88.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.67
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

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-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188819
(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-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189609
6-(1,3-benzodioxol-5-yl)-7-benzoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940060
7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056800
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-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189036
(6R)-7-benzoyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188412
7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940402
(6R)-7-benzoyl-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189159
[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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6R)-7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137189635) is (6R)-7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6R)-7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6R)-7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is COc1ccc([C@@H]2N(C(=O)c3ccccc3)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1OC.
What is the InChIKey of (6R)-7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is YLEVMRPBZURRDH-XMMPIXPASA-O. The full InChI is InChI=1S/C26H22N4O4S/c1-33-20-14-13-17(15-21(20)34-2)24-29(25(32)16-9-5-4-6-10-16)19-12-8-7-11-18(19)22-23(31)27-26(35-3)28-30(22)24/h4-15,24H,1-3H3/p+1/t24-/m1/s1.
What are the key properties of (6R)-7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6R)-7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 487.56 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137189635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).