diethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride

C21H26ClN3OS — CID 44656000

IUPACdiethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride
SMILESCC[NH+](CC)CCSc1nc2ccccc2c(=O)n1-c1ccccc1C.[Cl-]
InChIInChI=1S/C21H25N3OS.ClH/c1-4-23(5-2)14-15-26-21-22-18-12-8-7-11-17(18)20(25)24(21)19-13-9-6-10-16(19)3;/h6-13H,4-5,14-15H2,1-3H3;1H
InChIKeyZMCZFPBYGAYJDI-UHFFFAOYSA-N
MW403.98 g/mol
LogP-0.29
Rot. Bonds7

About diethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride

diethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride (PubChem CID 44656000) has the molecular formula C21H26ClN3OS and a molecular weight of 403.98 g/mol. Its IUPAC name is diethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride
PubChem CID44656000
Molecular FormulaC21H26ClN3OS
Molecular Weight403.98 g/mol
Exact Mass403.15
IUPAC Namediethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride
SMILESCC[NH+](CC)CCSc1nc2ccccc2c(=O)n1-c1ccccc1C.[Cl-]
InChIInChI=1S/C21H25N3OS.ClH/c1-4-23(5-2)14-15-26-21-22-18-12-8-7-11-17(18)20(25)24(21)19-13-9-6-10-16(19)3;/h6-13H,4-5,14-15H2,1-3H3;1H
InChIKeyZMCZFPBYGAYJDI-UHFFFAOYSA-N
XLogP-0.29
TPSA39.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 8873721
3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one
CID 51142904
3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one
CID 71521988
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3492101
N'-acetyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetohydrazide
CID 8873626
3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2588505
N-butyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588355
N-cyclopropyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588477
3-(2-fluorophenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7846354
3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 43811736
3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2392049
N-(2-methoxyethyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588347

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride?
The IUPAC name of diethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride (CID 44656000) is diethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride.
What is the SMILES notation for diethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride?
The canonical SMILES for diethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride is CC[NH+](CC)CCSc1nc2ccccc2c(=O)n1-c1ccccc1C.[Cl-].
What is the InChIKey of diethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride?
The InChIKey is ZMCZFPBYGAYJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS.ClH/c1-4-23(5-2)14-15-26-21-22-18-12-8-7-11-17(18)20(25)24(21)19-13-9-6-10-16(19)3;/h6-13H,4-5,14-15H2,1-3H3;1H.
What are the key properties of diethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride?
diethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride has a molecular weight of 403.98 g/mol, XLogP of -0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride is sourced from PubChem (CID 44656000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).