3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one

C28H18F2N2O2S — CID 2414993

IUPAC3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H18F2N2O2S/c29-21-14-15-25(23(30)16-21)32-27(34)22-8-4-5-9-24(22)31-28(32)35-17-26(33)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-16H,17H2
InChIKeyINEGLRGBCJITPO-UHFFFAOYSA-N
MW484.53 g/mol
LogP6.31
Rot. Bonds6

About 3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one

3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one (PubChem CID 2414993) has the molecular formula C28H18F2N2O2S and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one
PubChem CID2414993
Molecular FormulaC28H18F2N2O2S
Molecular Weight484.53 g/mol
Exact Mass484.11
IUPAC Name3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H18F2N2O2S/c29-21-14-15-25(23(30)16-21)32-27(34)22-8-4-5-9-24(22)31-28(32)35-17-26(33)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-16H,17H2
InChIKeyINEGLRGBCJITPO-UHFFFAOYSA-N
XLogP6.31
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 32698535
3-(2,4-difluorophenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16532138
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one
CID 4812968
3-(2,4-difluorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 2365295
3-(2,4-difluorophenyl)-2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 24618176
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one
CID 23960255
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652421
N-benzyl-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2586169
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
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 23935266
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenyl-N-propan-2-ylacetamide
CID 16532167

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one (CID 2414993) is 3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one?
The InChIKey is INEGLRGBCJITPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F2N2O2S/c29-21-14-15-25(23(30)16-21)32-27(34)22-8-4-5-9-24(22)31-28(32)35-17-26(33)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-16H,17H2.
What are the key properties of 3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one?
3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one has a molecular weight of 484.53 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 2414993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).