2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C21H18F3N3O2S — CID 2431978

IUPAC2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C21H18F3N3O2S/c22-21(23,24)14-6-5-7-15(12-14)27-19(29)16-8-1-2-9-17(16)25-20(27)30-13-18(28)26-10-3-4-11-26/h1-2,5-9,12H,3-4,10-11,13H2
InChIKeyUNYAEMAHCGOUNY-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.12
Rot. Bonds4

About 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 2431978) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID2431978
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C21H18F3N3O2S/c22-21(23,24)14-6-5-7-15(12-14)27-19(29)16-8-1-2-9-17(16)25-20(27)30-13-18(28)26-10-3-4-11-26/h1-2,5-9,12H,3-4,10-11,13H2
InChIKeyUNYAEMAHCGOUNY-UHFFFAOYSA-N
XLogP4.12
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2645983
2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 3637227
3-(4-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2605126
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one
CID 3532320
3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2607811
3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 8661990
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
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 16535425
3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2588505
3-(2,3-dimethylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1166489

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 2431978) is 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)N1CCCC1.
What is the InChIKey of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is UNYAEMAHCGOUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c22-21(23,24)14-6-5-7-15(12-14)27-19(29)16-8-1-2-9-17(16)25-20(27)30-13-18(28)26-10-3-4-11-26/h1-2,5-9,12H,3-4,10-11,13H2.
What are the key properties of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 433.46 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 2431978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).