3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one

C21H21ClN2O2S — CID 5211736

IUPAC3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCC2CCCCO2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O2S/c22-16-10-8-15(9-11-16)13-24-20(25)18-6-1-2-7-19(18)23-21(24)27-14-17-5-3-4-12-26-17/h1-2,6-11,17H,3-5,12-14H2
InChIKeyXWGFZGNJGZINCC-UHFFFAOYSA-N
MW400.93 g/mol
LogP4.76
Rot. Bonds5

About 3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one

3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one (PubChem CID 5211736) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
PubChem CID5211736
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCC2CCCCO2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O2S/c22-16-10-8-15(9-11-16)13-24-20(25)18-6-1-2-7-19(18)23-21(24)27-14-17-5-3-4-12-26-17/h1-2,6-11,17H,3-5,12-14H2
InChIKeyXWGFZGNJGZINCC-UHFFFAOYSA-N
XLogP4.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 42054654
3-[(2-chlorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 42054679
2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458
3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 42966765
3-(3-chloro-4-fluorophenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 2606598
2-[[(2R)-oxolan-2-yl]methylsulfanyl]-3-(3-phenylpropyl)quinazolin-4-one
CID 8602777
2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one
CID 78761732
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467
7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one
CID 17392958
7-chloro-3-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601242
4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide
CID 46351140
3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 4812088

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one (CID 5211736) is 3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one is O=c1c2ccccc2nc(SCC2CCCCO2)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one?
The InChIKey is XWGFZGNJGZINCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c22-16-10-8-15(9-11-16)13-24-20(25)18-6-1-2-7-19(18)23-21(24)27-14-17-5-3-4-12-26-17/h1-2,6-11,17H,3-5,12-14H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one?
3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one has a molecular weight of 400.93 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 5211736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).