(6S)-3-benzylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C23H17N5O4S — CID 137237250

IUPAC(6S)-3-benzylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2)=NN2C1=c1ccccc1=N[C@@H]2/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C23H17N5O4S/c29-22-21-17-8-4-5-9-18(17)24-19(12-10-16-11-13-20(32-16)28(30)31)27(21)26-23(25-22)33-14-15-6-2-1-3-7-15/h1-13,19H,14H2,(H,25,26,29)/b12-10+/t19-/m0/s1
InChIKeyZOVXDVFPIVVXRB-RDELFYGPSA-N
MW459.49 g/mol
LogP2.60
Rot. Bonds5

About (6S)-3-benzylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-3-benzylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237250) has the molecular formula C23H17N5O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is (6S)-3-benzylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-benzylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237250
Molecular FormulaC23H17N5O4S
Molecular Weight459.49 g/mol
Exact Mass459.10
IUPAC Name(6S)-3-benzylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2)=NN2C1=c1ccccc1=N[C@@H]2/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C23H17N5O4S/c29-22-21-17-8-4-5-9-18(17)24-19(12-10-16-11-13-20(32-16)28(30)31)27(21)26-23(25-22)33-14-15-6-2-1-3-7-15/h1-13,19H,14H2,(H,25,26,29)/b12-10+/t19-/m0/s1
InChIKeyZOVXDVFPIVVXRB-RDELFYGPSA-N
XLogP2.60
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6S)-3-benzylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-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

Related Compounds

(6S)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237420
10-bromo-3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939323
(6R)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237410
3-benzylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940380
6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939337
(6R)-6-anthracen-9-yl-3-benzylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235865
(6S)-3-propylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237793
(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236847
(6R)-3-butylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237636
6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940252
3-benzylsulfanyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939385
(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237549

Frequently Asked Questions

What is the IUPAC name of (6S)-3-benzylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-benzylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237250) is (6S)-3-benzylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-benzylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-benzylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is O=C1NC(SCc2ccccc2)=NN2C1=c1ccccc1=N[C@@H]2/C=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (6S)-3-benzylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is ZOVXDVFPIVVXRB-RDELFYGPSA-N. The full InChI is InChI=1S/C23H17N5O4S/c29-22-21-17-8-4-5-9-18(17)24-19(12-10-16-11-13-20(32-16)28(30)31)27(21)26-23(25-22)33-14-15-6-2-1-3-7-15/h1-13,19H,14H2,(H,25,26,29)/b12-10+/t19-/m0/s1.
What are the key properties of (6S)-3-benzylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-benzylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 459.49 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-benzylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).