3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one

C21H17ClF3N3O2S — CID 2645983

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1cc(C(F)(F)F)ccc1Cl)N1CCCC1
InChIInChI=1S/C21H17ClF3N3O2S/c22-15-8-7-13(21(23,24)25)11-17(15)28-19(30)14-5-1-2-6-16(14)26-20(28)31-12-18(29)27-9-3-4-10-27/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyASVIECGDKITMAS-UHFFFAOYSA-N
MW467.90 g/mol
LogP4.77
Rot. Bonds4

About 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one

3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one (PubChem CID 2645983) has the molecular formula C21H17ClF3N3O2S and a molecular weight of 467.90 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
PubChem CID2645983
Molecular FormulaC21H17ClF3N3O2S
Molecular Weight467.90 g/mol
Exact Mass467.07
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1cc(C(F)(F)F)ccc1Cl)N1CCCC1
InChIInChI=1S/C21H17ClF3N3O2S/c22-15-8-7-13(21(23,24)25)11-17(15)28-19(30)14-5-1-2-6-16(14)26-20(28)31-12-18(29)27-9-3-4-10-27/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyASVIECGDKITMAS-UHFFFAOYSA-N
XLogP4.77
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.90
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 2431978
3-(2-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 2595792
3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2588505
3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylquinazolin-4-one;hydrochloride
CID 24845750
3-(2,3-dimethylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1166489
3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2607811
1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid
CID 2435981
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2642674
3-benzyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1071926
3-(4-methyl-2-pyridinyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 17404456
3-(4-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2605126
3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 8661990

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one (CID 2645983) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1-c1cc(C(F)(F)F)ccc1Cl)N1CCCC1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one?
The InChIKey is ASVIECGDKITMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2S/c22-15-8-7-13(21(23,24)25)11-17(15)28-19(30)14-5-1-2-6-16(14)26-20(28)31-12-18(29)27-9-3-4-10-27/h1-2,5-8,11H,3-4,9-10,12H2.
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one?
3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one has a molecular weight of 467.90 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one is sourced from PubChem (CID 2645983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).