(6S)-7-acetyl-10-bromo-3-ethylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C24H20BrN4O2S+ — CID 137189687

IUPAC(6S)-7-acetyl-10-bromo-3-ethylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N(C(C)=O)[C@@H]2c1cccc2ccccc12
InChIInChI=1S/C24H19BrN4O2S/c1-3-32-24-26-22(31)21-19-13-16(25)11-12-20(19)28(14(2)30)23(29(21)27-24)18-10-6-8-15-7-4-5-9-17(15)18/h4-13,23H,3H2,1-2H3/p+1/t23-/m0/s1
InChIKeyZJPRRMQBNUCZOT-QHCPKHFHSA-O
MW508.42 g/mol
LogP4.67
Rot. Bonds3

About (6S)-7-acetyl-10-bromo-3-ethylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-7-acetyl-10-bromo-3-ethylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137189687) has the molecular formula C24H20BrN4O2S+ and a molecular weight of 508.42 g/mol. Its IUPAC name is (6S)-7-acetyl-10-bromo-3-ethylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6S)-7-acetyl-10-bromo-3-ethylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137189687
Molecular FormulaC24H20BrN4O2S+
Molecular Weight508.42 g/mol
Exact Mass507.05
IUPAC Name(6S)-7-acetyl-10-bromo-3-ethylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N(C(C)=O)[C@@H]2c1cccc2ccccc12
InChIInChI=1S/C24H19BrN4O2S/c1-3-32-24-26-22(31)21-19-13-16(25)11-12-20(19)28(14(2)30)23(29(21)27-24)18-10-6-8-15-7-4-5-9-17(15)18/h4-13,23H,3H2,1-2H3/p+1/t23-/m0/s1
InChIKeyZJPRRMQBNUCZOT-QHCPKHFHSA-O
XLogP4.67
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S)-7-acetyl-10-bromo-3-ethylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one with MolForge

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Related Compounds

(6S)-7-acetyl-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189286
7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940653
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-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940392
7-acetyl-10-bromo-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940583
7-acetyl-6-(3-chlorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940394
(6R)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188617
7-acetyl-6-ethyl-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940749
(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
[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-3-butylsulfanyl-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939590

Frequently Asked Questions

What is the IUPAC name of (6S)-7-acetyl-10-bromo-3-ethylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6S)-7-acetyl-10-bromo-3-ethylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137189687) is (6S)-7-acetyl-10-bromo-3-ethylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6S)-7-acetyl-10-bromo-3-ethylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6S)-7-acetyl-10-bromo-3-ethylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N(C(C)=O)[C@@H]2c1cccc2ccccc12.
What is the InChIKey of (6S)-7-acetyl-10-bromo-3-ethylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is ZJPRRMQBNUCZOT-QHCPKHFHSA-O. The full InChI is InChI=1S/C24H19BrN4O2S/c1-3-32-24-26-22(31)21-19-13-16(25)11-12-20(19)28(14(2)30)23(29(21)27-24)18-10-6-8-15-7-4-5-9-17(15)18/h4-13,23H,3H2,1-2H3/p+1/t23-/m0/s1.
What are the key properties of (6S)-7-acetyl-10-bromo-3-ethylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6S)-7-acetyl-10-bromo-3-ethylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 508.42 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-acetyl-10-bromo-3-ethylsulfanyl-6-naphthalen-1-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137189687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).