3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one

C22H24N2O2S — CID 4812088

IUPAC3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
SMILESCc1cc(C)cc(-n2c(SCC3CCCCO3)nc3ccccc3c2=O)c1
InChIInChI=1S/C22H24N2O2S/c1-15-11-16(2)13-17(12-15)24-21(25)19-8-3-4-9-20(19)23-22(24)27-14-18-7-5-6-10-26-18/h3-4,8-9,11-13,18H,5-7,10,14H2,1-2H3
InChIKeyYGYFKTXDOKHRDX-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.66
Rot. Bonds4

About 3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one

3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one (PubChem CID 4812088) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
PubChem CID4812088
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
SMILESCc1cc(C)cc(-n2c(SCC3CCCCO3)nc3ccccc3c2=O)c1
InChIInChI=1S/C22H24N2O2S/c1-15-11-16(2)13-17(12-15)24-21(25)19-8-3-4-9-20(19)23-22(24)27-14-18-7-5-6-10-26-18/h3-4,8-9,11-13,18H,5-7,10,14H2,1-2H3
InChIKeyYGYFKTXDOKHRDX-UHFFFAOYSA-N
XLogP4.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxy-5-methylphenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 2609669
3-(3-chloro-4-fluorophenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 2606598
3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 42966765
3-(5-methyl-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 95737542
3-(2-methoxyphenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 9360924
3-(4-ethoxyphenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 7821490
2-(oxolan-2-ylmethylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one
CID 16533643
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 5211736
7-chloro-3-(3-chlorophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601292
2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one
CID 78761732
3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one
CID 9322861

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one (CID 4812088) is 3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one is Cc1cc(C)cc(-n2c(SCC3CCCCO3)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one?
The InChIKey is YGYFKTXDOKHRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-15-11-16(2)13-17(12-15)24-21(25)19-8-3-4-9-20(19)23-22(24)27-14-18-7-5-6-10-26-18/h3-4,8-9,11-13,18H,5-7,10,14H2,1-2H3.
What are the key properties of 3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one?
3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one has a molecular weight of 380.51 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 4812088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).