3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one

C24H17F3N2O4S — CID 5198601

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc(OC(F)(F)F)cc2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H17F3N2O4S/c25-24(26,27)33-17-8-5-15(6-9-17)13-34-23-28-19-4-2-1-3-18(19)22(30)29(23)12-16-7-10-20-21(11-16)32-14-31-20/h1-11H,12-14H2
InChIKeyFBHDDAHZPFXJEF-UHFFFAOYSA-N
MW486.47 g/mol
LogP5.36
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one (PubChem CID 5198601) has the molecular formula C24H17F3N2O4S and a molecular weight of 486.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
PubChem CID5198601
Molecular FormulaC24H17F3N2O4S
Molecular Weight486.47 g/mol
Exact Mass486.09
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc(OC(F)(F)F)cc2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H17F3N2O4S/c25-24(26,27)33-17-8-5-15(6-9-17)13-34-23-28-19-4-2-1-3-18(19)22(30)29(23)12-16-7-10-20-21(11-16)32-14-31-20/h1-11H,12-14H2
InChIKeyFBHDDAHZPFXJEF-UHFFFAOYSA-N
XLogP5.36
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
CID 5198802
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 4526258
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
CID 51365667
3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122160700
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
CID 584789
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 51366834
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 47004092
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515453
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 50928924

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one (CID 5198601) is 3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2ccc(OC(F)(F)F)cc2)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
The InChIKey is FBHDDAHZPFXJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O4S/c25-24(26,27)33-17-8-5-15(6-9-17)13-34-23-28-19-4-2-1-3-18(19)22(30)29(23)12-16-7-10-20-21(11-16)32-14-31-20/h1-11H,12-14H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one has a molecular weight of 486.47 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 5198601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).