N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide

C25H18F3N3O3S — CID 2094776

IUPACN-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide
SMILESCC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18F3N3O3S/c1-15(32)18-9-2-4-11-20(18)29-22(33)14-35-24-30-21-12-5-3-10-19(21)23(34)31(24)17-8-6-7-16(13-17)25(26,27)28/h2-13H,14H2,1H3,(H,29,33)
InChIKeyNZHRLUXSGVKJTO-UHFFFAOYSA-N
MW497.50 g/mol
LogP5.34
Rot. Bonds6

About N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide

N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide (PubChem CID 2094776) has the molecular formula C25H18F3N3O3S and a molecular weight of 497.50 g/mol. Its IUPAC name is N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide
PubChem CID2094776
Molecular FormulaC25H18F3N3O3S
Molecular Weight497.50 g/mol
Exact Mass497.10
IUPAC NameN-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide
SMILESCC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18F3N3O3S/c1-15(32)18-9-2-4-11-20(18)29-22(33)14-35-24-30-21-12-5-3-10-19(21)23(34)31(24)17-8-6-7-16(13-17)25(26,27)28/h2-13H,14H2,1H3,(H,29,33)
InChIKeyNZHRLUXSGVKJTO-UHFFFAOYSA-N
XLogP5.34
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-acetylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2094775
4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 2433644
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 2431978
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 4070295
2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
CID 42735214
N-(2-chlorophenyl)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16500260
N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide
CID 98598860
N-(4-chloro-2-fluorophenyl)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16500284
N-(2-acetylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40608287
N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 4214188
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 3568329
N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5157462

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide (CID 2094776) is N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide is CC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide?
The InChIKey is NZHRLUXSGVKJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O3S/c1-15(32)18-9-2-4-11-20(18)29-22(33)14-35-24-30-21-12-5-3-10-19(21)23(34)31(24)17-8-6-7-16(13-17)25(26,27)28/h2-13H,14H2,1H3,(H,29,33).
What are the key properties of N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide?
N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide has a molecular weight of 497.50 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2094776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).