3-propan-2-yl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one

C20H19F3N2O2S — CID 60526435

IUPAC3-propan-2-yl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one
SMILESCC(C)n1c(SCc2ccc(OCC(F)(F)F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H19F3N2O2S/c1-13(2)25-18(26)16-5-3-4-6-17(16)24-19(25)28-11-14-7-9-15(10-8-14)27-12-20(21,22)23/h3-10,13H,11-12H2,1-2H3
InChIKeyPPVVBWSFFFIAQW-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.21
Rot. Bonds6

About 3-propan-2-yl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one

3-propan-2-yl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one (PubChem CID 60526435) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-propan-2-yl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-propan-2-yl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one
PubChem CID60526435
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC Name3-propan-2-yl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one
SMILESCC(C)n1c(SCc2ccc(OCC(F)(F)F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H19F3N2O2S/c1-13(2)25-18(26)16-5-3-4-6-17(16)24-19(25)28-11-14-7-9-15(10-8-14)27-12-20(21,22)23/h3-10,13H,11-12H2,1-2H3
InChIKeyPPVVBWSFFFIAQW-UHFFFAOYSA-N
XLogP5.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-propan-2-yl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2521731
2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 60529276
3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
CID 7253272
3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 52709325
N-(4-methoxyphenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 2624618
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 51365372
3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 9381572
N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 46621558
3-propan-2-yl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 8807295
2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 8849026
3-cyclopentyl-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 16578648
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 60564006

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-propan-2-yl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one (CID 60526435) is 3-propan-2-yl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-propan-2-yl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-propan-2-yl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one is CC(C)n1c(SCc2ccc(OCC(F)(F)F)cc2)nc2ccccc2c1=O.
What is the InChIKey of 3-propan-2-yl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
The InChIKey is PPVVBWSFFFIAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c1-13(2)25-18(26)16-5-3-4-6-17(16)24-19(25)28-11-14-7-9-15(10-8-14)27-12-20(21,22)23/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 3-propan-2-yl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
3-propan-2-yl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one has a molecular weight of 408.45 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 60526435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).