N-[(2-chlorophenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide

C25H18ClN5O2S — CID 47082779

IUPACN-[(2-chlorophenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)NCc1ccccc1Cl
InChIInChI=1S/C25H18ClN5O2S/c26-19-12-6-4-10-17(19)14-27-21(32)15-34-25-28-20-13-7-5-11-18(20)23-29-24(33)22(30-31(23)25)16-8-2-1-3-9-16/h1-13H,14-15H2,(H,27,32)
InChIKeyDAVVMDOBWUPOLG-UHFFFAOYSA-N
MW487.97 g/mol
LogP4.37
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide

N-[(2-chlorophenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide (PubChem CID 47082779) has the molecular formula C25H18ClN5O2S and a molecular weight of 487.97 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide
PubChem CID47082779
Molecular FormulaC25H18ClN5O2S
Molecular Weight487.97 g/mol
Exact Mass487.09
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)NCc1ccccc1Cl
InChIInChI=1S/C25H18ClN5O2S/c26-19-12-6-4-10-17(19)14-27-21(32)15-34-25-28-20-13-7-5-11-18(20)23-29-24(33)22(30-31(23)25)16-8-2-1-3-9-16/h1-13H,14-15H2,(H,27,32)
InChIKeyDAVVMDOBWUPOLG-UHFFFAOYSA-N
XLogP4.37
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(5-{[(4-chlorophenyl)methyl]sulfanyl}-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide
CID 15988166
2-[5-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-cyclohexylacetamide
CID 5086818
3-(5-{[(2-chlorophenyl)methyl]sulfanyl}-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide
CID 15988149
3-(5-{[(3-chlorophenyl)methyl]sulfanyl}-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide
CID 15988168
N-(2-chlorobenzyl)-2-((4-oxo-3-(2-phenylacetamido)-3,4-dihydroquinazolin-2-yl)thio)acetamide
CID 4414298
2-(5-((2-chlorobenzyl)thio)-3-oxo-2,3-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-phenethylacetamide
CID 5172270
2-({2-benzyl-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-5-yl}sulfanyl)-N-(3-chlorophenyl)acetamide
CID 16028631
N-benzyl-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide
CID 47082775
N-(2-chlorobenzyl)-2-((2-isopropyl-3-oxo-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)thio)acetamide
CID 16028591
N-[2-(4-chlorophenyl)ethyl]-2-({3-oxo-2-propyl-2H,3H-imidazo[1,2-c]quinazolin-5-yl}sulfanyl)acetamide
CID 16028599
N-(2-adamantyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide
CID 56934858
N-(2-adamantyl)-2-[[3-(4-methylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]sulfanyl]acetamide
CID 56934859

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide (CID 47082779) is N-[(2-chlorophenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide is O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide?
The InChIKey is DAVVMDOBWUPOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O2S/c26-19-12-6-4-10-17(19)14-27-21(32)15-34-25-28-20-13-7-5-11-18(20)23-29-24(33)22(30-31(23)25)16-8-2-1-3-9-16/h1-13H,14-15H2,(H,27,32).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide has a molecular weight of 487.97 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 47082779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).