2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C24H15F3N4O2S — CID 135533146

IUPAC2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1[nH]c(SCc2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)nc2ccccc12
InChIInChI=1S/C24H15F3N4O2S/c25-24(26,27)14-6-5-7-15(12-14)31-20(28-19-11-4-2-9-17(19)22(31)33)13-34-23-29-18-10-3-1-8-16(18)21(32)30-23/h1-12H,13H2,(H,29,30,32)
InChIKeyBSPNVCZGIPOYAD-UHFFFAOYSA-N
MW480.47 g/mol
LogP4.93
Rot. Bonds4

About 2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 135533146) has the molecular formula C24H15F3N4O2S and a molecular weight of 480.47 g/mol. Its IUPAC name is 2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID135533146
Molecular FormulaC24H15F3N4O2S
Molecular Weight480.47 g/mol
Exact Mass480.09
IUPAC Name2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1[nH]c(SCc2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)nc2ccccc12
InChIInChI=1S/C24H15F3N4O2S/c25-24(26,27)14-6-5-7-15(12-14)31-20(28-19-11-4-2-9-17(19)22(31)33)13-34-23-29-18-10-3-1-8-16(18)21(32)30-23/h1-12H,13H2,(H,29,30,32)
InChIKeyBSPNVCZGIPOYAD-UHFFFAOYSA-N
XLogP4.93
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]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-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 2431978
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135569887
N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide
CID 2094776
4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 2433644
N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 4214188
2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 6138619
2-[1-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione
CID 2972435
2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 135519433
2-(3-aminopropyl)-5-fluoro-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 90236609
2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 162676807
N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 42744071
6-methyl-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 134118287

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 135533146) is 2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1[nH]c(SCc2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)nc2ccccc12.
What is the InChIKey of 2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is BSPNVCZGIPOYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O2S/c25-24(26,27)14-6-5-7-15(12-14)31-20(28-19-11-4-2-9-17(19)22(31)33)13-34-23-29-18-10-3-1-8-16(18)21(32)30-23/h1-12H,13H2,(H,29,30,32).
What are the key properties of 2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 480.47 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 135533146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).