N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H13ClF5N3O2S — CID 2642674

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C23H13ClF5N3O2S/c24-15-7-5-12(23(27,28)29)9-18(15)30-20(33)11-35-22-31-17-4-2-1-3-14(17)21(34)32(22)19-8-6-13(25)10-16(19)26/h1-10H,11H2,(H,30,33)
InChIKeyOAVYGQHWGDEJJI-UHFFFAOYSA-N
MW525.89 g/mol
LogP6.07
Rot. Bonds5

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2642674) has the molecular formula C23H13ClF5N3O2S and a molecular weight of 525.89 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2642674
Molecular FormulaC23H13ClF5N3O2S
Molecular Weight525.89 g/mol
Exact Mass525.03
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C23H13ClF5N3O2S/c24-15-7-5-12(23(27,28)29)9-18(15)30-20(33)11-35-22-31-17-4-2-1-3-14(17)21(34)32(22)19-8-6-13(25)10-16(19)26/h1-10H,11H2,(H,30,33)
InChIKeyOAVYGQHWGDEJJI-UHFFFAOYSA-N
XLogP6.07
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.89
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dichlorophenyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3641559
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4172431
N-(4-chlorophenyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4680018
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 16532181
N-(2,4-difluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4673947
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 23935266
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936133
N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5009537
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3177953
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
CID 24573279
3-(2,4-difluorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 2365295
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652421

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2642674) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is OAVYGQHWGDEJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF5N3O2S/c24-15-7-5-12(23(27,28)29)9-18(15)30-20(33)11-35-22-31-17-4-2-1-3-14(17)21(34)32(22)19-8-6-13(25)10-16(19)26/h1-10H,11H2,(H,30,33).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 525.89 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2642674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).