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

C20H19N4O2S+ — CID 137189159

IUPAC(6R)-7-benzoyl-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCC[C@@H]1N(C(=O)c2ccccc2)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21
InChIInChI=1S/C20H18N4O2S/c1-3-16-23(19(26)13-9-5-4-6-10-13)15-12-8-7-11-14(15)17-18(25)21-20(27-2)22-24(16)17/h4-12,16H,3H2,1-2H3/p+1/t16-/m1/s1
InChIKeyQTEQPSMDGSXMLL-MRXNPFEDSA-O
MW379.47 g/mol
LogP3.02
Rot. Bonds3

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

(6R)-7-benzoyl-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137189159) has the molecular formula C20H19N4O2S+ and a molecular weight of 379.47 g/mol. Its IUPAC name is (6R)-7-benzoyl-6-ethyl-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-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137189159
Molecular FormulaC20H19N4O2S+
Molecular Weight379.47 g/mol
Exact Mass379.12
IUPAC Name(6R)-7-benzoyl-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCC[C@@H]1N(C(=O)c2ccccc2)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21
InChIInChI=1S/C20H18N4O2S/c1-3-16-23(19(26)13-9-5-4-6-10-13)15-12-8-7-11-14(15)17-18(25)21-20(27-2)22-24(16)17/h4-12,16H,3H2,1-2H3/p+1/t16-/m1/s1
InChIKeyQTEQPSMDGSXMLL-MRXNPFEDSA-O
XLogP3.02
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-7-benzoyl-6-ethyl-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-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137189159) is (6R)-7-benzoyl-6-ethyl-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-ethyl-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-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CC[C@@H]1N(C(=O)c2ccccc2)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21.
What is the InChIKey of (6R)-7-benzoyl-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is QTEQPSMDGSXMLL-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H18N4O2S/c1-3-16-23(19(26)13-9-5-4-6-10-13)15-12-8-7-11-14(15)17-18(25)21-20(27-2)22-24(16)17/h4-12,16H,3H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of (6R)-7-benzoyl-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6R)-7-benzoyl-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 379.47 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-benzoyl-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137189159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).