2-[(1S)-1-[(2-methylphenyl)methylsulfanyl]ethyl]-3H-quinazolin-4-one

C18H18N2OS — CID 136835934

IUPAC2-[(1S)-1-[(2-methylphenyl)methylsulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCc1ccccc1CS[C@@H](C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H18N2OS/c1-12-7-3-4-8-14(12)11-22-13(2)17-19-16-10-6-5-9-15(16)18(21)20-17/h3-10,13H,11H2,1-2H3,(H,19,20,21)/t13-/m0/s1
InChIKeyAYUUCADCLXSSIX-ZDUSSCGKSA-N
MW310.42 g/mol
LogP4.23
Rot. Bonds4

About 2-[(1S)-1-[(2-methylphenyl)methylsulfanyl]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[(2-methylphenyl)methylsulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 136835934) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[(1S)-1-[(2-methylphenyl)methylsulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(2-methylphenyl)methylsulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID136835934
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name2-[(1S)-1-[(2-methylphenyl)methylsulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCc1ccccc1CS[C@@H](C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H18N2OS/c1-12-7-3-4-8-14(12)11-22-13(2)17-19-16-10-6-5-9-15(16)18(21)20-17/h3-10,13H,11H2,1-2H3,(H,19,20,21)/t13-/m0/s1
InChIKeyAYUUCADCLXSSIX-ZDUSSCGKSA-N
XLogP4.23
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-ethyl-6-methylphenyl)-2-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylacetamide
CID 135591687
2-[(1R)-1-[methyl-[(2-methylphenyl)methyl]amino]ethyl]-3H-quinazolin-4-one
CID 135808748
2-[(1R)-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135783760
2-(dimethoxymethyl)-3H-quinazolin-4-one
CID 135453675
2-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135618641
N-(2-chlorophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]acetamide
CID 135726372
2-[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one
CID 135690304
2-[(1R)-1-[methyl-[(1S)-1-phenylethyl]amino]ethyl]-3H-quinazolin-4-one
CID 136794259
N-(4-ethylphenyl)-2-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylacetamide
CID 135797656
2-[(1R)-1-[ethyl(methyl)amino]ethyl]-3H-quinazolin-4-one
CID 136877593
2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135687473
2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135570365

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(2-methylphenyl)methylsulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[(2-methylphenyl)methylsulfanyl]ethyl]-3H-quinazolin-4-one (CID 136835934) is 2-[(1S)-1-[(2-methylphenyl)methylsulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(2-methylphenyl)methylsulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[(2-methylphenyl)methylsulfanyl]ethyl]-3H-quinazolin-4-one is Cc1ccccc1CS[C@@H](C)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1S)-1-[(2-methylphenyl)methylsulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is AYUUCADCLXSSIX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-12-7-3-4-8-14(12)11-22-13(2)17-19-16-10-6-5-9-15(16)18(21)20-17/h3-10,13H,11H2,1-2H3,(H,19,20,21)/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-[(2-methylphenyl)methylsulfanyl]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[(2-methylphenyl)methylsulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 310.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(2-methylphenyl)methylsulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136835934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).