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

C20H18BrN4O3S+ — CID 137187726

IUPAC(6S)-7-acetyl-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCOc1ccc(Br)c([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c1
InChIInChI=1S/C20H17BrN4O3S/c1-11(26)24-16-7-5-4-6-13(16)17-18(27)22-20(29-3)23-25(17)19(24)14-10-12(28-2)8-9-15(14)21/h4-10,19H,1-3H3/p+1/t19-/m0/s1
InChIKeyBUXUCRRMKVZMCK-IBGZPJMESA-O
MW474.36 g/mol
LogP3.13
Rot. Bonds3

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

(6S)-7-acetyl-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137187726) has the molecular formula C20H18BrN4O3S+ and a molecular weight of 474.36 g/mol. Its IUPAC name is (6S)-7-acetyl-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6S)-7-acetyl-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137187726
Molecular FormulaC20H18BrN4O3S+
Molecular Weight474.36 g/mol
Exact Mass473.03
IUPAC Name(6S)-7-acetyl-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCOc1ccc(Br)c([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c1
InChIInChI=1S/C20H17BrN4O3S/c1-11(26)24-16-7-5-4-6-13(16)17-18(27)22-20(29-3)23-25(17)19(24)14-10-12(28-2)8-9-15(14)21/h4-10,19H,1-3H3/p+1/t19-/m0/s1
InChIKeyBUXUCRRMKVZMCK-IBGZPJMESA-O
XLogP3.13
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-7-acetyl-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one with MolForge

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Related Compounds

7-acetyl-6-(2-bromo-5-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940428
(6S)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188529
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
7-acetyl-6-(3,5-dibromo-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939114
7-acetyl-6-(2,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939923
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
(6R)-6-(2-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188798
(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
(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
(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 (6S)-7-acetyl-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6S)-7-acetyl-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137187726) is (6S)-7-acetyl-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6S)-7-acetyl-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6S)-7-acetyl-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is COc1ccc(Br)c([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c1.
What is the InChIKey of (6S)-7-acetyl-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is BUXUCRRMKVZMCK-IBGZPJMESA-O. The full InChI is InChI=1S/C20H17BrN4O3S/c1-11(26)24-16-7-5-4-6-13(16)17-18(27)22-20(29-3)23-25(17)19(24)14-10-12(28-2)8-9-15(14)21/h4-10,19H,1-3H3/p+1/t19-/m0/s1.
What are the key properties of (6S)-7-acetyl-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6S)-7-acetyl-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 474.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-acetyl-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137187726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).